Pith. sign in

REVIEW 4 major objections 8 minor 96 references

Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields

T0 review · 4 major / 8 minor · reviewed 2026-08-07 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗

Pith's one-line read Four of ten MD force fields reproduce titanium MXene structure and elasticity.

desk verdict A genuinely useful force-field benchmark for Ti MXenes, but the 'adequate' list is threshold-sensitive and the shear moduli are derived, not simulated. read the letter →

arxiv 2505.20169 v1 pith:75KPJ4S2 submitted 2025-05-26 cond-mat.mtrl-sci cond-mat.mes-hall

Luis F. V. Thomazini , Alexandre F. Fonseca This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords MXenestitaniumcarbidenitridemoleculardynamicsCOMB3REAXFFMEAMlinearcompressibility
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper asks whether three classical molecular-dynamics potentials, COMB3, REAXFF, and MEAM, with their published parameter sets, ten force fields in total, can reproduce the lattice parameter, thickness, and elastic constants of six bare titanium MXenes: Ti$_2$C, Ti$_3$C$_2$, Ti$_4$C$_3$, Ti$_2$N, Ti$_3$N$_2$, and Ti$_4$N$_3$. Benchmarking against DFT values from the literature, it finds that none of the ten force fields works for all six, but four are dependable: REAXFF R4 for the three carbide MXenes, REAXFF R3 for Ti$_2$N, MEAM M1 for Ti$_3$C$_2$ and Ti$_4$C$_3$, and MEAM M2 for Ti$_3$N$_2$ and Ti$_4$N$_3$. Using those four, the paper computes Young's modulus, Poisson's ratio, shear modulus, and linear compressibility for all six MXenes, reporting the linear compressibility values as new reference data. A researcher planning MD simulations of titanium MXenes can use this screening to choose a parameter set instead of testing potentials from scratch.

What carries the argument

The screening is carried by an MD protocol adapted from graphyne elastic-constant calculations. A minimization cycle, energy minimization, box relaxation, then a short NVE run, is repeated until the accumulated kinetic energy stays below $10^{-6}$, giving the optimized structure and $a_0$, thickness, and $U_0$. A stretching protocol then applies ten 0.1% tensile steps along x, along y, or biaxially, keeping the transverse box fixed, fits the energy-strain curves to parabolas to obtain $C_{11}$, $C_{22}$, and $C_{12}$, and obtains $C_{66}$ through the square-symmetry relation $C_{66} = \frac{1}{4}(C_{11} - 2C_{12} + C_{22})$; these constants feed the formulas for Young's modulus, linear compressibility, Poisson's ratio, and shear modulus.

What would settle it

Rerunning the MD protocol for Ti$_3$C$_2$ with R4 and M1 but extracting $C_{66}$ from a direct shear deformation instead of the symmetry relation would settle whether the reported shear moduli are trustworthy; equivalently, reapplying the structure tests with a 2% lattice-parameter threshold would immediately show whether R4, R3, M1, and M2 survive as the only adequate force fields.

Watch

Extended reading notes

Core claim

The central claim is that a three-stage screening identifies the only MD parameter sets worth using for bare titanium MXenes. In the first stage many force fields fail outright: they flatten the sheet to one atom thick, amorphize it, give multiple lattice parameters, or crash with NaN errors. In the second stage, lattice parameter and thickness are compared with DFT intervals, requiring agreement within 5% for $a_0$ and within 33.3% for thickness. In the third stage, elastic constants from strain-energy fits are checked against DFT, together with $C_{11}=C_{22}$ symmetry and positive-definite strain energy. The surviving fields are R4, R3, M1, and M2, while COMB3 either fails structurally or severely overestimates stiffness. The paper also claims first-reported linear compressibility values for all six titanium MXenes.

Load-bearing premise

The ranking rests on trusting published DFT numbers as the exact reference and on hand-chosen pass thresholds; if those numbers or thresholds are not the right benchmark, the list of recommended force fields changes.

Editorial extensions

If this is right

  • Choose R4 for bare Ti$_2$C, Ti$_3$C$_2$, and Ti$_4$C$_3$; choose R3 for Ti$_2$N; choose M1 for Ti$_3$C$_2$ and Ti$_4$C$_3$; choose M2 for Ti$_3$N$_2$ and Ti$_4$N$_3$.
  • No single published force field describes all six titanium MXenes, so simulation studies must switch parameter sets by material.
  • The reported $\beta_x$ and $\beta_y$ linear compressibilities for all six MXenes can be cited as new reference values for 2D titanium carbide and nitride.
  • COMB3's surviving structures overestimate stiffness so strongly that COMB3 should not be used for elastic predictions, even where it passes structural tests.
  • Earlier MD studies using other REAXFF fields or COMB3/C2 may still be reasonable for structure, but their elastic conclusions are not supported by this screening.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • The same screening could be run on terminated MXenes with O, OH, F, or Cl surface groups, since termination changes both relaxed geometry and stiffness; the paper treats only bare sheets.
  • Because $C_{66}$ is derived from a symmetry identity rather than a direct shear deformation, the reported shear moduli inherit any systematic error in $C_{11}$, $C_{12}$, and $C_{22}$; a direct shear-strain simulation would settle that.
  • Future experimental measurements, such as nanoindentation of single MXene flakes, would provide an independent check on which recommended force field is truly predictive rather than merely consistent with DFT.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 8 minor

Summary. The manuscript benchmarks ten classical molecular dynamics force fields (COMB3 C1/C2, REAXFF R1–R6, MEAM M1/M2) against literature DFT data for six titanium MXenes (Ti2C, Ti3C2, Ti4C3, Ti2N, Ti3N2, Ti4N3). It proposes three sequential tests: qualitative structural regularity, quantitative agreement of lattice parameter and thickness with DFT intervals, and comparison of elastic constants. On this basis it identifies R4 (Ti2C, Ti3C2, Ti4C3), R3 (Ti2N), M1 (Ti3C2, Ti4C3), and M2 (Ti3N2, Ti4N3) as the adequate force fields, and it uses these to compute Young's modulus, Poisson's ratio, shear modulus, and linear compressibility, claiming the first reported linear compressibilities for titanium MXenes.

Significance. If the force-field ranking is robust, the paper provides a practical selection guide for classical MD simulations of titanium MXenes, an area where users currently choose potentials without systematic comparison. The study is also transparent in important respects: the MD protocols for C11, C22, and C12 are described step by step; the evaluation is against external DFT data; no parameters are fitted. However, the claimed new β values are algebraic derivatives of previously published Cij, the selection of “adequate” force fields depends on hand-chosen tolerances, and the C66 values are not obtained by a shear simulation. These issues affect the reliability of the central deliverable and need to be addressed before the benchmark can be used with confidence.

major comments (4)
  1. [Section 2.3 and Section 4 (Tables 8–10)] No MD protocol for shear strain is described; Section 2.3 contains only uniaxial (2.3.2) and biaxial (2.3.3) stretching protocols. The reported C66 and G values are therefore evidently obtained from Eq. (3), i.e., derived from C11, C12, and C22, not simulated. This should be stated explicitly in Sections 2.3 and 4, and Eq. (3) is not validated by the symmetry and stability tests. For M1 Ti2C, where C11 ≠ C22 by about 20%, Eq. (3) gives C66 = 34 N/m while the usual hexagonal in-plane relation (C11 − C12)/2 gives about 42 N/m; the paper does not justify which formula applies. The shear modulus G in Table 10 is thus not an independent MD prediction.
  2. [Section 2.4.2, Section 3.1.3, Tables 4–6] The thickness acceptance criterion is stated inconsistently. Section 2.4.2 says that MD values of both a0 and t must fall within the DFT interval or deviate by no more than 5%, with an additional thickness criterion of 33.3%. Section 3.1.3 and Tables 4–6 apply 5% for a0 and 33.3% for t. Under the literal text of Section 2.4.2, M1 would fail for Ti2C, Ti3C2, and Ti4C3 because Δt/t = 31.2%, 24.6%, and 18.2% all exceed 5%, and R3 would fail for Ti2N with Δt/t = 6.6%. The 33.3% threshold is also very loose; R5 passes Ti2C at exactly 33.3%. No sensitivity analysis is provided, so the final list of adequate force fields is not robust to a plausible stricter thickness criterion such as 10%.
  3. [Section 3.2.2 and Section 4] The third test does not, as described, determine the final selection. No quantitative scoring rule is given for the elastic-constant comparison. For Ti3C2, Table 8 shows R2 and R4 have the same C11 (391 N/m), yet R2's C12 (10 N/m) is much closer to the DFT value (40 N/m) than R4's (105 N/m), so the exclusion of R2 and selection of R4 is unexplained. For Ti4C3, R4's C11 (521 N/m) is far outside the DFT range [312–366] and is much worse than M1's 365 N/m, yet both are listed as adequate in Section 4. A reproducible selection requires either an explicit scoring metric or a clear statement that the final list is a subjective judgement.
  4. [Tables 2 and 10] The DFT reference data are incomplete, yet Table 10 reports DFT-derived E, β, ν, and G for Ti3N2 and Ti4N3. Table 2 lists only C11 for these structures (263 and 369 N/m, respectively), but the Table 10 footnote indicates the DFT elastic quantities were computed from Cij values in the references. The full set of DFT Cij used should be tabulated with provenance, including any conversion from 3D GPa values to 2D N/m. In addition, the literature C11 values have substantial spread (e.g., 130–151 N/m for Ti2C, 312–366 N/m for Ti4C3, acknowledged in Section 2.4.3), and the ranking should be shown to be stable with respect to the choice of DFT reference or to the spread itself.
minor comments (8)
  1. [Section 2.4.2] The text refers to "Tin+1Cn" when the test also applies to nitrides; it should read "Tin+1Xn" or explicitly include both carbide and nitride MXenes.
  2. [Section 2.2] The Poisson ratios νxy and νyx are described as "ratios of the areas under the stress-strain curves," which is not the standard definition; Poisson's ratio is the negative ratio of transverse to axial strain.
  3. [Section 2.4.3] The stability condition lists "C33 > 0," which is not defined for the 2D elastic constants used in this paper; the relevant conditions are C11 > 0, C22 > 0, C11C22 − C12^2 > 0, and C66 > 0.
  4. [Table 5] The column header reads "a0, and thickness, a0, and thickness, t"; the duplicated phrase should be removed.
  5. [Figure 3 caption] The word "Figura" appears in the caption; it should be "Figure."
  6. [Section 3.1.4 and Table 5] The footnote for the symbol "–" says it indicates that a0 and/or t are within the DFT range, but the symbol appears in both the Δa0/a0 and Δt/t columns; the footnote should apply to both columns.
  7. [Abstract and Section 4] The claim that the linear compressibility values "were presented for the first time" should be qualified: since β is an algebraic combination of Cij via Eq. (2), and the Cij have been published in the cited DFT works, the contribution is the compilation and MD-based evaluation of these quantities, not the discovery of new data.
  8. [Section 2.4.3] The phrase "square symmetry" is inaccurate for MXenes, which are hexagonal; the expected equality C11 = C22 follows from the in-plane symmetry conditions, and the terminology should be corrected.

Circularity Check

0 steps flagged · score 1.0 of 10

No significant circularity: benchmark of fixed external force fields against literature DFT; elastic properties follow by standard formulas from simulated Cij, with only a minor non-load-bearing self-citation.

full rationale

The paper is a benchmark study. It fits no parameters and constructs no new potential: all ten force fields (COMB3 C1/C2, REAXFF R1-R6, MEAM M1/M2) are taken from the external literature with fixed parameters, and the MD results are compared with independently published DFT data collected in Tables 1 and 2. The four elastic properties in Table 10 are not predictions from a model derived in this paper: they are computed from the simulated Cij by standard closed-form expressions in Eq. (2), with C66 obtained from the isotropic symmetry relation Eq. (3). That is a derived quantity, not a circular one; the MD Cij themselves are independent measurements of the force fields. The only self-citation, Ref. [88] for the minimization/stretching protocol, is descriptive rather than load-bearing: the protocol is fully specified in Sections 2.3.1-2.3.3 and its output is checked against literature DFT data. The acceptance thresholds in Section 2.4.2 are judgment calls, and the ranking may be sensitive to them, but sensitivity of a benchmark criterion is a robustness concern, not circularity. The 'first time' claim for linear compressibility is a novelty claim about a new table of values computed from independent simulation outputs, not a derivation that assumes the answer. No equation is defined in terms of the quantity it is used to predict, and no fitted parameter is renamed as a prediction. No circular step was found.

Assumptions & free parameters 3 free parameters · 4 assumptions · 0 invented entities

The ledger is lean because the paper introduces no new physics or entities; it reuses literature force fields and derives properties with standard formulas. The only hand-chosen numbers are the acceptance thresholds and the convergence criterion, which directly affect the central ranking.

free parameters (3)
  • lattice parameter acceptance tolerance = 5%
    Chosen by hand in Section 2.4.2; defines which force fields pass the second test and thus directly determines the final ranking.
  • thickness acceptance tolerance = 33.3%
    Chosen by hand in Section 2.4.2; this loose threshold allows M1 for Ti2C with a 31.2% thickness deviation to pass.
  • kinetic energy convergence threshold = 10^-6 (energy units)
    Chosen after exploratory tests in Section 2.3.1; determines when the optimized structure is considered converged and affects all derived properties.
assumptions (4)
  • domain assumption DFT values from the cited literature are accurate benchmarks for MXene structures and elastic constants
    The acceptance tests in Section 2.4 compare MD to DFT values in Tables 1 and 2; if DFT errors are large, the ranking changes. The paper acknowledges a 17.3% spread in C11 for Ti4C3.
  • domain assumption The in-plane isotropy relation C66 = (C11 - 2C12 + C22)/4 holds for these MXenes
    Eq (3) in Section 2.2 is used to compute C66, and the paper does not describe a direct shear strain simulation; if the MD structures violate this relation, the shear moduli are not reliable.
  • domain assumption Classical force field parameters developed for bulk TiC, TiN, TiO2, and interfaces transfer to Ti MXene monolayers
    The entire benchmark applies literature parameter sets (e.g., Kim-Lee MEAM for bulk TiC/TiN) to 2D MXenes without re-fitting, assuming transferability.
  • standard math The elastic energy expression Eq (1) with only C11, C12, C22, C66 describes the 2D response
    Standard linear elasticity for square-symmetric 2D lattices; used to define all derived properties.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields." pith.science (2026). https://pith.science/paper/75KPJ4S2

@misc{pith2026250520169,
  author       = {Pith},
  title        = {Pith review of: Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/75KPJ4S2}},
  note         = {Machine review of arXiv:2505.20169}
}
read the original abstract

Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting to optical and biomedical applications. Given the growing interest in titanium MXenes, there is an expanding demand for computational studies to predict physical properties and behaviors under diverse physical conditions. Complex and large-scale systems necessitate computational methodologies that surpass the constraints imposed by ab initio calculations. In this regard, it is imperative to ascertain the reliability of the computational tools employed to simulate and predict the physical properties of titanium MXenes. In this study, the ability of three known classical molecular dynamics (MD) potentials to provide the structural and elastic properties of titanium carbide and nitride MXenes is evaluated. The MD potentials that were the focus of this study include the Charge-Optimized Many-Body (COMB3), the Reactive Force Field (REAXFF) and the Modified Embedded Atom Method (MEAM). These three potentials possess two or more sets of parameters, herein referred to as force fields, capable of simulating Ti-C and Ti-N systems. The MD results for the lattice parameter and thickness of the MXenes are then compared to those from DFT calculations found in the literature. A total of ten force fields were considered; of these, two REAXFF and two MEAM ones were identified as the most adequate to simulate both the structure and elastic properties of titanium MXenes. Additionally, the values for the linear compressibility of MXenes are presented for the first time. Consequently, researchers can utilize the obtained results to design novel MD-based computational studies of titanium MXenes, leveraging the established relative validity of the available force fields.

Figures

Figures reproduced from arXiv: 2505.20169 by the authors.

Figure 2
Figure 2. Schematic representation of the simulation protocols used for calculating the optimized structure [PITH_FULL_IMAGE:figures/full_fig_p009_2.png] view at source ↗
Figure 3
Figure 3. Upper and lateral views of the initial Ti [PITH_FULL_IMAGE:figures/full_fig_p019_3.png] view at source ↗
Figure 4
Figure 4. Summary of the main MD results from the structural properties section 3.1.1. Force fields written inside green, orange and red columns are: those whose values of lattice parameter, a0, fall within the range of DFT calculations for the corresponding MXene structure; those whose values of a0 were no more than 5 % the minimum or maximum of DFT calculations; and those which did not satisfy the structural criteria. 3.2. … view at source ↗

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

96 extracted references · 58 canonical work pages

  1. [1]

    Gogotsi, B

    Y. Gogotsi, B. Anasori, The rise of mxenes, ACS Nano 13 (8) (2019) 8491–8494, pMID: 31454866.doi:10.1021/acsnano.9b06394. URLhttps://doi.org/10.1021/acsnano.9b06394

    doi:10.1021/acsnano.9b06394 2019

  2. [2]

    VahidMohammadi, J

    A. VahidMohammadi, J. Rosen, Y. Gogotsi, The world of two-dimensional carbides and nitrides (mxenes), Science 372 (6547) (2021) eabf1581.doi:10.1126/science. abf1581

    doi:10.1126/science 2021

  3. [3]

    Naguib, V

    M. Naguib, V. N. Mochalin, M. W. Barsoum, Y. Gogotsi, 25th anniversary article: 32 Mxenes: A new family of two-dimensional materials, Advanced Materials 26 (7) (2014) 992–1005.arXiv:https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/ adma.201304138,doi:https://doi.org/10.1002/adma.201304138. URLhttps://advanced.onlinelibrary.wiley.com/doi/abs/10.100...

    work page doi:10.1002/adma.201304138 2014

  4. [4]

    Salim, K

    O. Salim, K. Mahmoud, K. Pant, R. Joshi, Introduction to mxenes: synthesis and characteristics, Materials Today Chemistry 14 (2019) 100191.doi:10.1016/j.mtchem. 2019.08.010

    work page doi:10.1016/j.mtchem 2019

  5. [5]

    URLhttps://www.sciencedirect.com/science/article/pii/S1359028618302110

    M.Khazaei, A.Mishra, N.S.Venkataramanan, A.K.Singh, S.Yunoki, Recentadvances in mxenes: From fundamentals to applications, Current Opinion in Solid State and Materials Science 23 (3) (2019) 164–178.doi:10.1016/j.cossms.2019.01.002. URLhttps://www.sciencedirect.com/science/article/pii/S1359028618302110

    work page doi:10.1016/j.cossms.2019.01.002 2019

  6. [6]

    B. Fu, J. Sun, C. Wang, C. Shang, L. Xu, J. Li, H. Zhang, Mxenes: Syn- thesis, optical properties, and applications in ultrafast photonics, Small 17 (11) (2021) 2006054.arXiv:https://onlinelibrary.wiley.com/doi/pdf/10.1002/ smll.202006054,doi:https://doi.org/10.1002/smll.202006054. URLhttps://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202006054

    work page doi:10.1002/smll.202006054 2021

  7. [7]

    L. Yu, L. Xu, L. Lu, Z. Alhalili, X. Zhou, Thermal properties of mxenes and rel- evant applications, ChemPhysChem 23 (17) (2022) e202200203.arXiv:https:// chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.202200203, doi:https://doi.org/10.1002/cphc.202200203. URLhttps://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ cphc.202200203

    work page doi:10.1002/cphc.202200203 2022

  8. [8]

    Lipatov, H

    A. Lipatov, H. Lu, M. Alhabeb, B. Anasori, A. Gruverman, Y. Gogotsi, A. Sinit- skii, Elastic properties of 2d ti3c2tx mxene monolayers and bilayers, Science Advances 4 (6) (2018) eaat0491.arXiv:https://www.science.org/doi/pdf/10.1126/sciadv. 33 aat0491,doi:10.1126/sciadv.aat0491. URLhttps://www.science.org/doi/abs/10.1126/sciadv.aat0491

    doi:10.1126/sciadv 2018

Show all 96 references
  1. [9]

    C. I. I. and, Mxene polymeric nanoarchitectures mechanical, deformation, and failure mechanism: A review, Polymer-Plastics Technology and Materials 62 (4) (2023) 443– 466.doi:10.1080/25740881.2022.2114365. URLhttps://doi.org/10.1080/25740881.2022.2114365

    2023

  2. [10]

    Khazaei, A

    M. Khazaei, A. Ranjbar, M. Arai, T. Sasaki, S. Yunoki, Electronic properties and applications of mxenes: a theoretical review, J. Mater. Chem. C 5 (2017) 2488–2503. doi:10.1039/C7TC00140A. URLhttp://dx.doi.org/10.1039/C7TC00140A

    2017 doi

  3. [11]

    Naguib, M

    M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, M. W. Barsoum, Two-dimensional nanocrystals produced by exfoli- ation of ti3alc2, Advanced Materials 23 (37) (2011) 4248–4253.arXiv:https: //advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/adm...

    2011 doi

  4. [12]

    Naguib, O

    M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, L. Hultman, Y. Gogotsi, M. W. Barsoum, Two-dimensional transition metal carbides, ACS Nano 6 (2) (2012) 1322– 1331, pMID: 22279971.doi:10.1021/nn204153h. URLhttps://doi.org/10.1021/nn204153h

    2012 doi

  5. [13]

    Naguib, J

    M. Naguib, J. Halim, J. Lu, K. M. Cook, L. Hultman, Y. Gogotsi, M. W. Barsoum, New two-dimensional niobium and vanadium carbides as promising materials for li- ion batteries, Journal of the American Chemical Society 135 (43) (2013) 15966–15969, pMID: 24144164.doi:10.1021/ja405...

    2013 doi

  6. [14]

    Y. Wang, T. Guo, Z. Tian, K. Bibi, Y.-Z. Zhang, H. N. Alshareef, Mxenes for energy harvesting, Advanced Materials 34 (21) (2022) 2108560.arXiv: https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/adma.202108560, doi:https://doi.org/10.1002/adma.202108560. URLhttps://advan...

    2022 doi

  7. [15]

    L. Yin, Y. Li, X. Yao, Y. Wang, L. Jia, Q. Liu, J. Li, Y. Li, D. He, Mxenes for solar cells, Nano-Micro Letters 13 (1) (2021) 78.doi:10.1007/s40820-021-00604-8. URLhttps://doi.org/10.1007/s40820-021-00604-8

    2021 doi

  8. [16]

    D. H. Ho, Y. Y. Choi, S. B. Jo, J.-M. Myoung, J. H. Cho, Sensing with mx- enes: Progress and prospects, Advanced Materials 33 (47) (2021) 2005846.arXiv: https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/adma.202005846, doi:https://doi.org/10.1002/adma.202005846. URLhttp...

    2021 doi

  9. [17]

    Iqbal, P

    A. Iqbal, P. Sambyal, C. M. Koo, 2d mxenes for electromagnetic shielding: A review, Advanced Functional Materials 30 (47) (2020) 2000883.arXiv:https: //advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202000883, doi:https://doi.org/10.1002/adfm.202000883. URLhttps://advan...

    2020 doi

  10. [18]

    Q. Zhu, J. Li, P. Simon, B. Xu, Two-dimensional mxenes for electrochemical capacitor applications: Progress, challenges and perspectives, Energy Storage Materials 35 (2021) 630–660.doi:https://doi.org/10.1016/j.ensm.2020.11.035. URLhttps://www.sciencedirect.com/science/article...

    2021 doi

  11. [19]

    F. Ming, H. Liang, G. Huang, Z. Bayhan, H. N. Alshareef, Mxenes for rechargeable batteries beyond the lithium-ion, Advanced Materials 33 (1) (2021) 2004039.arXiv: 35 https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/adma.202004039, doi:https://doi.org/10.1002/adma.20200...

    2021 doi

  12. [20]

    G. Ma, H. Shao, J. Xu, Y. Liu, Q. Huang, P.-L. Taberna, P. Simon, Z. Lin, Li-ion storage properties of two-dimensional titanium-carbide synthesized via fast one-pot method in air atmosphere, Nature Communications 12 (1) (2021) 5085.doi:10.1038/ s41467-021-25306-y. URLhttps://d...

    2021 doi

  13. [21]

    Z. Liu, H. N. Alshareef, Mxenes for optoelectronic devices, Advanced Electronic Materi- als 7 (9) (2021) 2100295.arXiv:https://advanced.onlinelibrary.wiley.com/doi/ pdf/10.1002/aelm.202100295,doi:https://doi.org/10.1002/aelm.202100295. URLhttps://advanced.onlinelibrary.wiley.c...

    2021 doi

  14. [22]

    M. Tang, H. Sun, L. Su, Y. Gao, F. Chen, Z. Wang, C. Wang, Organics-mxene com- posites as electrode materials for energy storage, Batteries & Supercaps 6 (1) (2023) e202200402.arXiv:https://chemistry-europe.onlinelibrary.wiley.com/doi/ pdf/10.1002/batt.202200402,doi:https://do...

    2023 doi

  15. [23]

    Teixeira, C

    H. Teixeira, C. Dias, A. V. Silva, J. Ventura, Advances on mxene-based memristors for neuromorphic computing: A review on synthesis, mechanisms, and future directions, ACS Nano 18 (33) (2024) 21685–21713, pMID: 39110686.doi:10.1021/acsnano. 4c03264. URLhttps://doi.org/10.1021/...

    2024 doi

  16. [24]

    Y. Liu, X. Zhang, S. Dong, Z. Ye, Y. Wei, Synthesis and tribological property of ti3c2txnanosheets, Journal of Materials Science 52 (4) (2017) 2200–2209.doi:10. 36 1007/s10853-016-0509-0. URLhttps://doi.org/10.1007/s10853-016-0509-0

    2017 doi

  17. [25]

    Huang, K

    S. Huang, K. Mutyala, A. Sumant, V. Mochalin, Achieving superlubricity with 2d tran- sition metal carbides (mxenes) and mxene/graphene coatings, Materials Today Ad- vances 9 (2021) 100133.doi:https://doi.org/10.1016/j.mtadv.2021.100133. URLhttps://www.sciencedirect.com/science...

    2021

  18. [26]

    Dixit, K

    F. Dixit, K. Zimmermann, R. Dutta, N. J. Prakash, B. Barbeau, M. Mohseni, B. Kan- dasubramanian, Application of mxenes for water treatment and energy-efficient desali- nation: A review, Journal of Hazardous Materials 423 (2022) 127050.doi:https: //doi.org/10.1016/j.jhazmat.202...

    2022

  19. [27]

    Huang, Z

    J. Huang, Z. Li, Y. Mao, Z. Li, Progress and biomedical applications of mxenes, Nano Select 2 (8) (2021) 1480–1508.arXiv:https://onlinelibrary.wiley.com/doi/pdf/ 10.1002/nano.202000309,doi:https://doi.org/10.1002/nano.202000309. URLhttps://onlinelibrary.wiley.com/doi/abs/10.10...

    2021 doi

  20. [28]

    Dadashi Firouzjaei, M

    M. Dadashi Firouzjaei, M. Karimiziarani, H. Moradkhani, M. Elliott, B. Anasori, Mx- enes: The two-dimensional influencers, Materials Today Advances 13 (2022) 100202. doi:https://doi.org/10.1016/j.mtadv.2021.100202. URLhttps://www.sciencedirect.com/science/article/pii/S2590049821000722

    2022

  21. [29]

    X. Sang, Y. Xie, D. E. Yilmaz, R. Lotfi, M. Alhabeb, A. Ostadhossein, B. Anasori, W. Sun, X. Li, K. Xiao, P. R. C. Kent, A. C. T. van Duin, Y. Gogotsi, R. R. Unocic, In situ atomistic insight into the growth mechanisms of single layer 2d transition metal car- bides, Nature Com...

    2018 doi

  22. [30]

    Urbankowski, B

    P. Urbankowski, B. Anasori, T. Makaryan, D. Er, S. Kota, P. L. Walsh, M. Zhao, V. B. Shenoy, M. W. Barsoum, Y. Gogotsi, Synthesis of two-dimensional titanium nitride 37 ti4n3 (mxene), Nanoscale 8 (2016) 11385–11391.doi:10.1039/C6NR02253G. URLhttp://dx.doi.org/10.1039/C6NR02253G

    2016 doi

  23. [31]

    Soundiraraju, B

    B. Soundiraraju, B. K. George, Two-dimensional titanium nitride (ti2n) mxene: Syn- thesis, characterization, and potential application as surface-enhanced raman scatter- ing substrate, ACS Nano 11 (9) (2017) 8892–8900, pMID: 28846394.doi:10.1021/ acsnano.7b03129. URLhttps://do...

    2017 doi

  24. [32]

    Lamiel, I

    C. Lamiel, I. Hussain, J. H. Warner, K. Zhang, Beyond ti-based mxenes: A review of emerging non-ti based metal-mxene structure, properties, and applications, Materials Today 63 (2023) 313–338.doi:https://doi.org/10.1016/j.mattod.2023.01.020. URLhttps://www.sciencedirect.com/sc...

    2023 doi

  25. [33]

    Wu, D.-e

    T. Wu, D.-e. Jiang, Computational studies of mxenes, MRS Bulletin 48 (3) (2023) 253– 260.doi:10.1557/s43577-023-00499-3. URLhttps://doi.org/10.1557/s43577-023-00499-3

    2023 doi

  26. [34]

    Shein, A

    I. Shein, A. Ivanovskii, Graphene-like titanium carbides and nitrides tin+1cn, tin+1nn (n=1, 2, and 3) from de-intercalated max phases: First-principles probing of their structural, electronic properties and relative stability, Computational Materials Science 65 (2012) 104–114...

    2012 doi

  27. [35]

    Shein, A

    I. Shein, A. Ivanovskii, Planar nano-block structures tin+1al0.5cn and tin+1cn (n=1, and 2) from max phases: Structural, electronic properties and relative stability from first principles calculations, Superlattices and Microstructures 52 (2) (2012) 147–157. doi:https://doi.or...

    2012 doi

  28. [36]

    Kurtoglu, M

    M. Kurtoglu, M. Naguib, Y. Gogotsi, M. W. Barsoum, First principles study of two- dimensional early transition metal carbides, MRS Communications 2 (4) (2012) 133– 38 137.doi:10.1557/mrc.2012.25. URLhttps://doi.org/10.1557/mrc.2012.25

    2012 doi

  29. [37]

    Zhang, Y

    N. Zhang, Y. Hong, S. Yazdanparast, M. Asle Zaeem, Superior structural, elastic and electronic properties of 2d titanium nitride mxenes over carbide mxenes: a comprehen- sive first principles study, 2D Materials 5 (4) (2018) 045004.doi:10.1088/2053-1583/ aacfb3. URLhttps://dx....

    2018 doi

  30. [38]

    Faraji, A

    M. Faraji, A. Bafekry, M. M. Fadlallah, F. Molaei, N. N. Hieu, P. Qian, M. Gherghere- hchi, D. Gogova, Surface modification of titanium carbide mxene monolayers (ti2c and ti3c2) via chalcogenide and halogenide atoms, Phys. Chem. Chem. Phys. 23 (2021) 15319–15328.doi:10.1039/D1...

    2021 doi

  31. [39]

    Limbu, G

    Y. Limbu, G. C. Kaphle, A. L. Karn, N. K. Shah, H. Paudyal, D. Paudyal, Electronic structure and magnetism of pristine, defected, and strained ti2n mxene, Journal of Magnetism and Magnetic Materials 563 (2022) 169895.doi:https://doi.org/10. 1016/j.jmmm.2022.169895. URLhttps://...

    2022

  32. [40]

    Lashgari, M

    H. Lashgari, M. Abolhassani, A. Boochani, S. Elahi, J. Khodadadi, Electronic and optical properties of 2d graphene-like compounds titanium carbides and nitrides: Dft calculations, Solid State Communications 195 (2014) 61–69.doi:https://doi.org/ 10.1016/j.ssc.2014.06.008. URLht...

    2014 doi

  33. [41]

    Y. Bai, K. Zhou, N. Srikanth, J. H. L. Pang, X. He, R. Wang, Dependence of elastic and optical properties on surface terminated groups in two-dimensional mxene monolayers: a first-principles study, RSC Adv. 6 (2016) 35731–35739.doi:10.1039/C6RA03090D. URLhttp://dx.doi.org/10.1...

    2016 doi

  34. [42]

    Aghaei, I

    S. Aghaei, I. Torres, A. Baboukani, I. Khakpour, C. Wang, Impact of surface oxida- tion on the structural, electronic transport, and optical properties of two-dimensional titanium nitride (ti3n2) mxene, Computational Condensed Matter 20 (2019) e00382. doi:https://doi.org/10.10...

    2019 doi

  35. [43]

    Z. H. Fu, Q. F. Zhang, D. Legut, C. Si, T. C. Germann, T. Lookman, S. Y. Du, J. S. Francisco, R. F. Zhang, Stabilization and strengthening effects of functional groups in two-dimensional titanium carbide, Phys. Rev. B 94 (2016) 104103.doi:10.1103/ PhysRevB.94.104103. URLhttps:...

    2016 doi

  36. [44]

    Wang, J.-X

    S. Wang, J.-X. Li, Y.-L. Du, C. Cui, First-principles study on structural, electronic and elastic properties of graphene-like hexagonal ti2c monolayer, Computational Materials Science 83 (2014) 290–293.doi:https://doi.org/10.1016/j.commatsci.2013.11. 025. URLhttps://www.scienc...

    2014 doi

  37. [45]

    Z. Guo, J. Zhou, C. Si, Z. Sun, Flexible two-dimensional tin+1cn (n = 1, 2 and 3) and their functionalized mxenes predicted by density functional theories, Phys. Chem. Chem. Phys. 17 (2015) 15348–15354.doi:10.1039/C5CP00775E. URLhttp://dx.doi.org/10.1039/C5CP00775E

    2015 doi

  38. [46]

    Yorulmaz, A

    U. Yorulmaz, A. Özden, N. K. Perkgöz, F. Ay, C. Sevik, Vibrational and mechanical properties of single layer mxene structures: a first-principles investigation, Nanotech- nology 27 (33) (2016) 335702.doi:10.1088/0957-4484/27/33/335702. URLhttps://dx.doi.org/10.1088/0957-4484/2...

    2016 doi

  39. [47]

    S. A. Kazemi, Y. Wang, Super strong 2d titanium carbide mxene-based materials: a theoretical prediction, Journal of Physics: Condensed Matter 32 (11) (2019) 11LT01. doi:10.1088/1361-648X/ab5bd8. URLhttps://dx.doi.org/10.1088/1361-648X/ab5bd8 40

    2019 doi

  40. [48]

    Khaledialidusti, B

    R. Khaledialidusti, B. Anasori, A. Barnoush, Temperature-dependent mechanical prop- erties of tin+1cno2 (n = 1, 2) mxene monolayers: a first-principles study, Phys. Chem. Chem. Phys. 22 (2020) 3414–3424.doi:10.1039/C9CP06721C. URLhttp://dx.doi.org/10.1039/C9CP06721C

    2020 doi

  41. [49]

    Ashton, K

    M. Ashton, K. Mathew, R. G. Hennig, S. B. Sinnott, Predicted surface composition and thermodynamic stability of mxenes in solution, The Journal of Physical Chemistry C 120 (6) (2016) 3550–3556.doi:10.1021/acs.jpcc.5b11887. URLhttps://doi.org/10.1021/acs.jpcc.5b11887

    2016 doi

  42. [50]

    A. N. Gandi, H. N. Alshareef, U. Schwingenschlögl, Thermoelectric performance of the mxenes m2co2 (m = ti, zr, or hf), Chemistry of Materials 28 (6) (2016) 1647–1652. doi:10.1021/acs.chemmater.5b04257. URLhttps://doi.org/10.1021/acs.chemmater.5b04257

    2016 doi

  43. [51]

    Huang, Y

    Z. Huang, Y. Wang, M. Zhang, Theoretical investigations of ti4c3 and ti4c3t2 (t = f, o and oh) monolayers as anode materials for li-ion batteries, FlatChem 38 (2023) 100491. doi:https://doi.org/10.1016/j.flatc.2023.100491. URLhttps://www.sciencedirect.com/science/article/pii/S...

    2023

  44. [52]

    B. Wu, X. Cai, L. Shui, E. Gao, Z. Liu, Extraordinary electromechanical actuation of ti2c mxene, The Journal of Physical Chemistry C 125 (1) (2021) 1060–1068.doi: 10.1021/acs.jpcc.0c09482. URLhttps://doi.org/10.1021/acs.jpcc.0c09482

    2021 doi

  45. [53]

    Borysiuk, V

    V. Borysiuk, V. N. Mochalin, Thermal stability of two-dimensional titanium carbides tin+1cn (mxenes) from classical molecular dynamics simulations, MRS Communica- tions 9 (1) (2019) 203–208.doi:10.1557/mrc.2019.2. URLhttps://doi.org/10.1557/mrc.2019.2

    2019 doi

  46. [54]

    Zhang, Y

    Q. Zhang, Y. Chen, Y. Zhang, J. Sun, M. Hu, X. Yan, K. Yuan, X. Yang, J. Li, Surface oxidation modulates the interfacial and lateral thermal migration of mxene (ti3c2tx) 41 flakes, The Journal of Physical Chemistry Letters 11 (22) (2020) 9521–9527, pMID: 33112154.doi:10.1021/a...

    2020 doi

  47. [55]

    M. Wang, Y. Liu, H. Zhang, Y. Wu, L. Pan, Thermal conductivities of ti3c2tx mxenes and their interfacial thermal performance in mxene/epoxy composites – a molecular dy- namics simulation, International Journal of Heat and Mass Transfer 194 (2022) 123027. doi:https://doi.org/10...

    2022

  48. [56]

    Badawy, K

    K. Badawy, K. Liao, N. Singh, Atomistic insights of ti-based mxenes thermal decompo- sition and transformation to carbon-supported ti–o phases for energy applications, ACS Applied Nano Materials 5 (11) (2022) 16731–16740.doi:10.1021/acsanm.2c03723. URLhttps://doi.org/10.1021/a...

    2022 doi

  49. [57]

    N. C. Osti, M. Naguib, K. Ganeshan, Y. K. Shin, A. Ostadhossein, A. C. T. van Duin, Y. Cheng, L. L. Daemen, Y. Gogotsi, E. Mamontov, A. I. Kolesnikov, Influence of metal ions intercalation on the vibrational dynamics of water confined between mxene layers, Phys. Rev. Mater. 1 ...

    2017 doi

  50. [59]

    N. C. Osti, M. Naguib, A. Ostadhossein, Y. Xie, P. R. C. Kent, B. Dyatkin, G. Rother, W. T. Heller, A. C. T. van Duin, Y. Gogotsi, E. Mamontov, Effect of metal ion intercalation on the structure of mxene and water dynamics on its internal sur- faces, ACS Applied Materials & In...

    2016 doi

  51. [60]

    URLhttps://dx.doi.org/10.1088/0957-4484/26/26/265705

    V.N.Borysiuk, V.N.Mochalin, Y.Gogotsi, Moleculardynamicstudyofthemechanical properties of two-dimensional titanium carbides tin+1cn (mxenes), Nanotechnology 26 (26) (2015) 265705.doi:10.1088/0957-4484/26/26/265705. URLhttps://dx.doi.org/10.1088/0957-4484/26/26/265705

    2015 doi

  52. [61]

    V. Borysiuk, Atomistic simulation of two-dimensional titanium carbide ti2c fracture under uniform tensile strain, in: 2017 IEEE 37th International Conference on Electron- ics and Nanotechnology (ELNANO), 2017, pp. 142–145.doi:10.1109/ELNANO.2017. 7939735

    2017 doi

  53. [62]

    C. Wei, C. Wu, Nonlinear fracture of two-dimensional transition metal carbides (mx- enes), Engineering Fracture Mechanics 230 (2020) 106978.doi:https://doi.org/10. 1016/j.engfracmech.2020.106978. URLhttps://www.sciencedirect.com/science/article/pii/S0013794419316327

    2020

  54. [63]

    Y. I. Jhon, Y. T. Byun, J. H. Lee, Y. M. Jhon, Robust mechanical tunability of 2d transition metal carbides via surface termination engineering: Molecular dynamics sim- ulation, Applied Surface Science 532 (2020) 147380.doi:https://doi.org/10.1016/ j.apsusc.2020.147380. URLhtt...

    2020

  55. [64]

    S. M. Hatam-Lee, A. Esfandiar, A. Rajabpour, Mechanical behaviors of titanium nitride and carbide mxenes: A molecular dynamics study, Applied Surface Science 566 (2021) 150633.doi:https://doi.org/10.1016/j.apsusc.2021.150633. URLhttps://www.sciencedirect.com/science/article/pi...

    2021

  56. [65]

    V. N. Borysiuk, V. N. Mochalin, Y. Gogotsi, Bending rigidity of two-dimensional ti- tanium carbide (mxene) nanoribbons: A molecular dynamics study, Computational Materials Science 143 (2018) 418–424.doi:https://doi.org/10.1016/j.commatsci. 43 2017.11.028. URLhttps://www.scienc...

    2018 doi

  57. [66]

    K. Xia, H. Zhan, X. Zhang, Z. Li, Atomistic investigation of the titanium carbide mx- enesunderimpact loading, Nanomaterials12(14)(2022).doi:10.3390/nano12142456. URLhttps://www.mdpi.com/2079-4991/12/14/2456

    2022 doi

  58. [67]

    Zhang, M

    D. Zhang, M. Ashton, A. Ostadhossein, A. C. T. van Duin, R. G. Hennig, S. B. Sinnott, Computational study of low interlayer friction in tin+1cn (n = 1, 2, and 3) mxene, ACS Applied Materials & Interfaces 9 (39) (2017) 34467–34479, pMID: 28884568.doi: 10.1021/acsami.7b09895. UR...

    2017 doi

  59. [68]

    Y. Deng, Y. Chen, H. Liu, X. Yan, The effects of the temperature and termination(-o) on the friction and adhesion properties of mxenes using molecular dynamics simulation, Nanomaterials 12 (5) (2022).doi:10.3390/nano12050798. URLhttps://www.mdpi.com/2079-4991/12/5/798

    2022 doi

  60. [69]

    Q. Yang, S. J. Eder, A. Martini, P. G. Grützmacher, Effect of surface termination on the balance between friction and failure of ti3c2tx mxenes, npj Materials Degradation 7 (1) (2023) 6.doi:10.1038/s41529-023-00326-9. URLhttps://doi.org/10.1038/s41529-023-00326-9

    2023 doi

  61. [70]

    Sliozberg, J

    Y. Sliozberg, J. Andzelm, C. B. Hatter, B. Anasori, Y. Gogotsi, A. Hall, Interface bindingandmechanicalpropertiesofmxene-epoxynanocomposites, CompositesScience and Technology 192 (2020) 108124.doi:https://doi.org/10.1016/j.compscitech. 2020.108124. URLhttps://www.sciencedirect...

    2020

  62. [71]

    Gounzari, Y

    M. Gounzari, Y. Belkassmi, A. Kotri, M. Bouzelmad, L. El Maimouni, Mechanical char- acterization of nanoporous two-dimensional ti3c2 mxene membranes, Chinese Journal 44 of Physics 80 (2022) 275–284.doi:https://doi.org/10.1016/j.cjph.2022.10.012. URLhttps://www.sciencedirect.co...

    2022 doi

  63. [72]

    Plummer, B

    G. Plummer, B. Anasori, Y. Gogotsi, G. J. Tucker, Nanoindentation of monolayer tin+1cntx mxenes via atomistic simulations: The role of composition and defects on strength, Computational Materials Science 157 (2019) 168–174.doi:https://doi. org/10.1016/j.commatsci.2018.10.033. ...

    2019 doi

  64. [73]

    Patra, R

    L. Patra, R. Pandey, Mechanical properties of 2d materials: A review on molecular dy- namics based nanoindentation simulations, Materials Today Communications 31 (2022) 103623.doi:https://doi.org/10.1016/j.mtcomm.2022.103623. URLhttps://www.sciencedirect.com/science/article/pi...

    2022

  65. [74]

    Liang, T.-R

    T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek, Y. Li, Z. Lu, S. R. Phillpot, S. B. Sinnott, Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (comb) potentials, Materials Science and Engineering: R: Rep...

    2013

  66. [75]

    A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard, Reaxff: A reactive force field for hydrocarbons, The Journal of Physical Chemistry A 105 (41) (2001) 9396–9409. doi:10.1021/jp004368u. URLhttps://doi.org/10.1021/jp004368u

    2001 doi

  67. [76]

    M. I. Baskes, Modified embedded-atom potentials for cubic materials and impurities, Phys. Rev. B 46 (1992) 2727–2742.doi:10.1103/PhysRevB.46.2727. URLhttps://link.aps.org/doi/10.1103/PhysRevB.46.2727

    1992 doi

  68. [77]

    S.-Y. Kim, N. Kumar, P. Persson, J. Sofo, A. C. T. van Duin, J. D. Kubicki, Devel- opment of a reaxff reactive force field for titanium dioxide/water systems, Langmuir 45 29 (25) (2013) 7838–7846, pMID: 23687907.doi:10.1021/la4006983. URLhttps://doi.org/10.1021/la4006983

    2013 doi

  69. [78]

    Monti, V

    S. Monti, V. Carravetta, H. Ågren, Simulation of gold functionalization with cysteine by reactive molecular dynamics, The Journal of Physical Chemistry Letters 7 (2) (2016) 272–276, pMID: 26731127.doi:10.1021/acs.jpclett.5b02769. URLhttps://doi.org/10.1021/acs.jpclett.5b02769

    2016 doi

  70. [79]

    Huygh, A

    S. Huygh, A. Bogaerts, A. C. van Duin, E. C. Neyts, Development of a reaxff reactive force field for intrinsic point defects in titanium dioxide, Computational Materials Sci- ence 95 (2014) 579–591.doi:https://doi.org/10.1016/j.commatsci.2014.07.056. URLhttps://www.sciencedire...

    2014 doi

  71. [80]

    D. Hou, M. Feng, J. Wei, Y. Wang, A. C. van Duin, K. H. Luo, A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (ttip) conversion to titanium clusters, Chemical Engineering Science 252 (2022) 117496. doi:https://doi.org/10....

    2022

  72. [81]

    Q. Mao, Y. Zhang, M. Kowalik, N. Nayir, M. Chandross, A. C. T. van Duin, Oxidation and hydrogenation of monolayer mos2 with compositing agent under environmental exposure: The reaxff mo/ti/au/o/s/h force field development and applications, Fron- tiers in Nanotechnology Volume ...

    2022

  73. [82]

    Liang, M

    T. Liang, M. Ashton, K. Choudhary, D. Zhang, A. F. Fonseca, B. C. Revard, R. G. Hennig, S. R. Phillpot, S. B. Sinnott, Properties of ti/tic interfaces from molecular dynamics simulations, The Journal of Physical Chemistry C 120 (23) (2016) 12530– 12538.doi:10.1021/acs.jpcc.6b0...

    2016 doi

  74. [83]

    A. F. Fonseca, T. Liang, D. Zhang, K. Choudhary, S. R. Phillpot, S. B. Sinnott, Graphene–titanium interfaces from molecular dynamics simulations, ACS Applied Ma- terials&Interfaces9(38)(2017)33288–33297, pMID:28868882.doi:10.1021/acsami. 7b09469. URLhttps://doi.org/10.1021/acs...

    2017 doi

  75. [84]

    Kim, B.-J

    Y.-M. Kim, B.-J. Lee, Modified embedded-atom method interatomic potentials for the ti–c and ti–n binary systems, Acta Materialia 56 (14) (2008) 3481–3489.doi:https: //doi.org/10.1016/j.actamat.2008.03.027. URLhttps://www.sciencedirect.com/science/article/pii/S135964540800236X

    2008 doi

  76. [85]

    Huntington, The elastic constants of crystals, Vol

    H. Huntington, The elastic constants of crystals, Vol. 7 of Solid State Physics, Academic Press, 1958, pp. 213–351.doi:https://doi.org/10.1016/S0081-1947(08)60553-6. URLhttps://www.sciencedirect.com/science/article/pii/S0081194708605536

    1958 doi

  77. [86]

    Cadelano, P

    E. Cadelano, P. L. Palla, S. Giordano, L. Colombo, Elastic properties of hydrogenated graphene, Phys. Rev. B 82 (2010) 235414.doi:10.1103/PhysRevB.82.235414. URLhttps://link.aps.org/doi/10.1103/PhysRevB.82.235414

    2010 doi

  78. [87]

    R. C. Andrew, R. E. Mapasha, A. M. Ukpong, N. Chetty, Mechanical properties of graphene and boronitrene, Phys. Rev. B 85 (2012) 125428.doi:10.1103/PhysRevB. 85.125428. URLhttps://link.aps.org/doi/10.1103/PhysRevB.85.125428

    2012 doi

  79. [88]

    G. B. Kanegae, A. F. Fonseca, Effective acetylene length dependence of the elastic properties of different kinds of graphynes, Carbon Trends 7 (2022) 100152.doi:https: //doi.org/10.1016/j.cartre.2022.100152. URLhttps://www.sciencedirect.com/science/article/pii/S2667056922000086

    2022

  80. [89]

    A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in ’t Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Lammps - a flexible simulation tool for 47 particle-based materi...

    2022

  81. [90]

    S. Sihn, V. Varshney, A. K. Roy, B. L. Farmer, Modeling for predicting strength of carbon nanostructures, Carbon 95 (2015) 181–189.doi:https://doi.org/10.1016/ j.carbon.2015.08.008. URLhttps://www.sciencedirect.com/science/article/pii/S0008622315301275

    2015

  82. [91]

    doi:10.1088/2053-1583/ab2ef3

    M.Maździarz, Commenton‘thecomputational2dmaterialsdatabase: high-throughput modeling and discovery of atomically thin crystals’, 2D Materials 6 (4) (2019) 048001. doi:10.1088/2053-1583/ab2ef3. URLhttps://dx.doi.org/10.1088/2053-1583/ab2ef3

    2019 doi

  83. [92]

    K. Cao, S. Feng, Y. Han, L. Gao, T. Hue Ly, Z. Xu, Y. Lu, Elastic straining of free- standing monolayer graphene, Nature Communications 11 (1) (2020) 284.doi:10. 1038/s41467-019-14130-0. URLhttps://doi.org/10.1038/s41467-019-14130-0

    2020 doi

  84. [93]

    Falin, Q

    A. Falin, Q. Cai, E. J. Santos, D. Scullion, D. Qian, R. Zhang, Z. Yang, S. Huang, K. Watanabe, T. Taniguchi, M. R. Barnett, Y. Chen, R. S. Ruoff, L. H. Li, Mechanical properties of atomically thin boron nitride and the role of interlayer interactions, Nature Communications 8 ...

    2017 doi

  85. [94]

    L. Xue, Y. Ren, J.-R. He, Y. Zhao, S.-L. Xu, Y. Hu, C.-B. Hua, The mechanical and thermal parameters of two-dimensional hexagonal materials evaluated using elastic properties: Monolayer mos2 as an example, Results in Physics 57 (2024) 107418.doi: https://doi.org/10.1016/j.rinp...

    2024

  86. [95]

    Politano, G

    A. Politano, G. Chiarello, Probing the young’s modulus and poisson’s ratio in graphene/metal interfaces and graphite: a comparative study, Nano Research 8 (6) (2015) 1847–1856.doi:10.1007/s12274-014-0691-9. URLhttps://doi.org/10.1007/s12274-014-0691-9

    2015 doi

  87. [96]

    Thomas, K

    S. Thomas, K. M. Ajith, M. C. Valsakumar, Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride, Journal of Physics: Condensed Matter 28 (29) (2016) 295302.doi:10.1088/0953-8984/28/29/295302. URLhttps://dx.doi.org/10.1088/0953-8984/28/29/295302

    2016 doi

  88. [97]

    Hanfland, H

    M. Hanfland, H. Beister, K. Syassen, Graphite under pressure: Equation of state and first-order raman modes, Phys. Rev. B 39 (1989) 12598–12603.doi:10.1103/ PhysRevB.39.12598. URLhttps://link.aps.org/doi/10.1103/PhysRevB.39.12598 49

    1989 doi

Pith tools

Reviewed August 7, 2026 · model on record in the stance chip above.