Pith. sign in

REVIEW 4 major objections 4 minor 37 references

Thermo-mechanical Characterization of 2D hexagonal Boron Phosphide (h-BP)

T0 review · 4 major / 4 minor · reviewed 2026-08-14 · deepseek-v4-flash

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

Pith's one-line read The first classical MD potential for hexagonal boron phosphide predicts anisotropic, temperature-softened tensile strength that defects degrade by up to 23%.

desk verdict A plausible first forcefield for h-BP, but the unvalidated potential and several technical errors mean the quantitative numbers should not be trusted as-is. read the letter →

arxiv 2608.08415 v1 pith:HXLCIFYO submitted 2026-08-09 cond-mat.mtrl-sci

Zahabul Islam This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords hexagonalboronphosphideh-BPmonolayermoleculardynamicsDFT-fittedforcefieldtensileanisotropythermalsofteningStone-Walesdefectvacancy
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 claims to provide the first classical molecular-dynamics potential for hexagonal boron phosphide (h-BP), a predicted graphene-like semiconductor that has not yet been synthesized. The author fits bond, angle, and dihedral parameters to density-functional-theory energy profiles, then runs tensile simulations on a ~60 Å monolayer. The computed picture is anisotropic and thermal: at 300 K, zigzag tension peaks near 65 GPa at 26% strain and armchair near 54 GPa at 20% strain, and both strength and stiffness fall roughly linearly up to 900 K. Stone-Wales and vacancy defects cut strength by about 10–23% and failure strain by 24–41%, with a two-atom vacancy doing the most damage. These numbers matter because they are the first atomic-level mechanical predictions for an otherwise uncharacterized material, giving device designers and experimentalists concrete targets.

What carries the argument

The central object is the fitted classical forcefield, with total energy $E_{\mathrm{total}} = E_{\mathrm{bond}} + E_{\mathrm{angle}} + E_{\mathrm{dihedral}} + E_{\mathrm{vdW}}$. Bonding uses a Morse term with dissociation energy $D_0 = 5.0162$ eV, stiffness $\alpha = 1.3657$ Å$^{-1}$, and equilibrium bond length $r_0 = 1.8673$ Å; angles and dihedrals are harmonic, and non-bonded interactions are Lennard-Jones 12-6. This parameter set, fitted to DFT energy profiles of a molecular cluster, carries the whole argument: every stress-strain curve, temperature trend, and defect response in the paper comes from integrating this potential in molecular-dynamics tensile tests.

What would settle it

Run a direct DFT tensile test of the periodic h-BP monolayer at 0 K along both zigzag and armchair directions and compare the elastic moduli and ideal tensile strengths with the MD predictions (roughly 397 GPa and 65 GPa zigzag, 388 GPa and 54 GPa armchair at 300 K, plus the reported temperature slopes). A mismatch larger than routine functional error would show the fitted potential does not transfer to the periodic solid; checking the forcefield's phonon spectrum for imaginary modes under strain would test whether the modeled fracture is physical.

Watch

Extended reading notes

Core claim

The central claim is that monolayer h-BP is a brittle, anisotropic 2D material whose thermo-mechanical response can be described by a Morse-plus-harmonic classical forcefield fitted to DFT. In the author's results, the zigzag direction is always stronger and stiffer than armchair: about 65.7 GPa strength and 396.8 GPa modulus at 300 K versus 54.1 GPa and 387.9 GPa, with linear fits $\sigma_{\mathrm{zigzag}} = -0.0085 T + 68.2$ GPa and $\sigma_{\mathrm{armchair}} = -0.0075 T + 56.58$ GPa (T in K). Raising temperature to 900 K lowers zigzag strength to about 60 GPa and armchair to 49.5 GPa. Defects act as crack nuclei: Stone-Wales reduces strength ~10.3% and failure strain ~23.8%, a single vacancy ~17.0% and ~32.9%, and a two-atom vacancy ~23.4% and ~40.8%. The paper offers these as predictions to guide future experiments on a material that has not yet been made.

Load-bearing premise

The load-bearing premise is that a classical bond, angle, dihedral, and Lennard-Jones potential fitted to DFT energy profiles of a small molecular h-BP cluster faithfully reproduces the tensile fracture of the infinite monolayer; this transferability is asserted but not checked against independent DFT elastic constants, phonons, or any experiment.

Editorial extensions

If this is right

  • At any temperature from 300 to 900 K, h-BP will be roughly 15–20% stronger and stiffer along zigzag than armchair, so orientation is a first-order design variable.
  • Heating from 300 K to 900 K reduces tensile strength by only about 7–9% but stiffness by 25–34%, so thermally sensitive applications should be designed around stiffness loss rather than strength loss.
  • Defects are the dominant reliability risk: a single missing atom cuts failure strain by a third, and a two-atom vacancy cuts strength by nearly a quarter relative to pristine h-BP.
  • Because failure always nucleates at defects, minimizing vacancy formation during synthesis or processing will be essential for h-BP device integrity.
  • The new potential provides a basis for simulating h-BP under loads, temperatures, and defect populations beyond the four cases tested here.

Reading between the lines

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

  • Inference: If the forcefield transfers, the same parameter set could immediately be used to predict thermal conductivity, nanoindentation, and crack propagation in h-BP, none of which the paper simulates.
  • Inference: The ~10 GPa zigzag/armchair strength gap is claimed to come from bond alignment; a direct DFT ideal-strength calculation along both directions would show whether the gap is intrinsic to h-BP or an artifact of the fitted Morse term.
  • Inference: The reported near-quasi-static strain rate ($10^{-9}$ s$^{-1}$) is unusual for MD; rerunning the tension at $10^{-7}$ to $10^{-4}$ s$^{-1}$ would reveal the rate sensitivity and tell whether the quoted strengths are upper or lower bounds.
  • Inference: Since h-BP is unsynthesized, the computed moduli and strengths can serve as falsifiable targets for future mechanical measurements, and the same fitting workflow could be applied to related III-V honeycomb monolayers.
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 / 4 minor

Summary. The manuscript develops a classical molecular dynamics (MD) forcefield for hexagonal boron phosphide (h-BP) by fitting Morse bond, harmonic angle, harmonic dihedral, and UFF Lennard-Jones parameters to PBE-DFT energy profiles of a molecular cluster. The forcefield is then used in LAMMPS to simulate tensile loading along the zigzag and armchair directions at 300, 500, 700, and 900 K, and to study the effect of Stone-Wales, single-vacancy, and two-vacancy defects. The reported results include a room-temperature zigzag tensile strength of approximately 65 GPa, an armchair strength of approximately 54 GPa, monotonic thermal softening with temperature, and defect-induced strength reductions of roughly 10% to 23%. The paper claims to provide the first classical MD potential for h-BP and to offer insights into its mechanical behavior.

Significance. If the forcefield were shown to be faithful to the periodic monolayer, this would be a useful contribution, as no classical potential for h-BP is commonly available and the mechanical trends (anisotropy, thermal softening, defect weakening) are physically plausible. The central quantitative results are not circular in the narrow sense: tensile strengths are outputs of MD trajectories driven by the fitted potential, not targets used in the fit. However, the significance is almost entirely contingent on forcefield transferability, and the manuscript does not demonstrate that transferability. The reported quantitative values therefore cannot currently be taken as reliable predictions for h-BP.

major comments (4)
  1. [Section 2.1, Table 1] The forcefield is fitted to DFT energy profiles of a molecular cluster and is never validated against independent periodic DFT or experimental data. The fitted equilibrium bond angles are B-P-B = 124.14° and P-B-P = 127.72°, which cannot both be satisfied in an unstrained planar honeycomb monolayer, where threefold symmetry requires 120° angles at each site. This indicates that the cluster fit likely absorbed edge or relaxation effects that are not representative of the periodic monolayer. Without a benchmark against periodic DFT (lattice constant, elastic constants, phonon spectrum, or a 0 K stress-strain curve), all quantitative stress-strain values in Sections 3.1, 3.2, and 3.3 are potentially artifacts of the potential.
  2. [Section 2.2, Eq. (3)] The Morse potential as printed is incorrect. Eq. (3) reads D0[e^(-2α(r-r0)) - 2e^(-2α(r-r0))], which simplifies to -D0 e^(-2α(r-r0)); this expression has no repulsive core and is unbounded below near r = 0. The standard Morse form is D0[(1 - e^(-α(r-r0)))^2] = D0[e^(-2α(r-r0)) - 2e^(-α(r-r0)) + 1]. The missing exponent in the second term prevents the simulation from being reproduced as written.
  3. [Section 2.1] The DFT method description is internally inconsistent. The text states that the spin-polarized plane-wave method with ultrasoft pseudopotentials was used with a 400 eV cutoff, but the calculations are attributed to DMol3, which uses localized numerical atomic orbitals rather than plane waves. Additionally, the 'molecular representation' of monolayer h-BP is not described: no cluster size, termination, or constraints are given. This obscures what was actually computed and makes the forcefield fitting procedure unreproducible.
  4. [Section 2.2 and Sections 3.1–3.3] The strain rate is stated as 10⁻⁹ s⁻¹, which is physically meaningless for the reported simulations: over a 100 ps NPT equilibration and a typical deformation run, no appreciable strain would accumulate. This is likely a typo for 10⁹ s⁻¹ or 10¹⁰ s⁻¹, but as printed it prevents reproduction. In addition, no statistical uncertainty is provided for any of the strength, modulus, or failure-strain values; the paper appears to report single trajectories per condition, so the numerical differences between temperatures (e.g., 65 GPa vs 64 GPa in the zigzag direction) cannot be distinguished from thermal noise.
minor comments (4)
  1. [Eq. (5), Table 1] The dihedral potential includes a periodicity n, but n is not specified in the table or text; the 'Phase (d)' column gives only -1. The manuscript should state the value of n used in the LAMMPS implementation.
  2. [Section 3.3.2, Eqs. (9)–(10)] The linear fits for the elastic modulus do not exactly match the values quoted in the text; for example, Eq. (10) gives 391.8 GPa at 300 K and 260.9 GPa at 900 K, whereas the text reports 387.9 GPa and 255.8 GPa. The author should clarify whether these are measured values or fitted values and correct the inconsistency.
  3. [Figure 5 caption] There is a typographical error in the caption: '€ and (f)' should read '(e) and (f)'. Also, the figure labels for panels (e) and (f) are missing from the surrounding text.
  4. [Section 2.2] The sentence 'Further details of the molecular dynamics (MD) simulations are provided in reference [35]' is insufficient because reference [35] is a study of MoS2, not h-BP. The simulation protocol (thermostat, barostat, deformation rate, number of atoms, equilibration details, periodic boundary conditions) should be described self-containedly.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the reported strengths are MD outputs of a DFT-fitted potential, not fitted inputs.

full rationale

The central quantitative claims (zigzag/armchair tensile strength, elastic modulus, temperature trends, and defect-induced reductions) are all produced by forward MD simulations in Section 3 using the forcefield fitted in Section 2.1. The fitting targets are DFT energy profiles for bond stretching, angle bending, and torsional deformation of a molecular cluster; no stress-strain value, strength, modulus, or defect response is used as a fitting target. Therefore none of the reported outputs is equivalent to its input by construction. The only overlapping-author citations (refs [35] and [36], the author's prior MD papers on MoS2 and lattice structures) are used for simulation protocol details such as strain rate and equilibration; they are methodological references, not load-bearing premises that already contain the h-BP results. The absence of independent periodic-DFT or experimental benchmarking, the mutually incompatible fitted equilibrium angles (124.14 degrees and 127.72 degrees versus the 120-degree honeycomb angles), and the typographical error in Eq. (3) are genuine correctness and transferability risks, but they do not make the derivation circular. Accordingly, the appropriate finding is no significant circularity.

Assumptions & free parameters 8 free parameters · 6 assumptions · 0 invented entities

The central simulation results depend on a DFT-fitted classical forcefield, the transferability of UFF Lennard-Jones parameters, the simulation box size, and the unstated effective thickness used to convert stress to GPa. Each of these is an assumption the reader must accept without independent evidence in this paper.

free parameters (8)
  • Morse D0 (B-P bond) = 5.0162 eV
    Well depth fitted to DFT B-P bond stretching energy profile; central to bond rupture behavior.
  • Morse alpha (B-P bond) = 1.3657 1/Å
    Width parameter fitted to the DFT bond-stretching curve; controls anharmonicity near fracture.
  • Morse r0 (B-P bond) = 1.8673 Å
    Equilibrium bond length fitted to the DFT-optimized structure.
  • Harmonic angle ktheta (B-P-B) = 2.0673 eV/rad^2
    Angle-bending force constant fitted to a DFT angle scan.
  • Harmonic angle theta0 (B-P-B) = 124.141 deg
    Equilibrium B-P-B angle from DFT.
  • Harmonic angle ktheta (P-B-P) = 2.3820 eV/rad^2
    Angle-bending force constant fitted to a DFT angle scan.
  • Harmonic angle theta0 (P-B-P) = 127.722 deg
    Equilibrium P-B-P angle from DFT.
  • Dihedral kphi = 0.4023 eV
    Torsional constant fitted to DFT dihedral scans; the multiplicity n in Eq. (5) is not reported.
assumptions (6)
  • domain assumption PBE-DFT is an accurate reference for h-BP interatomic forces.
    Invoked in Section 2.1; all forcefield parameters are fitted to PBE-DFT energy profiles with no check against other functionals or experiments.
  • ad hoc to paper The chosen functional forms (Morse plus harmonic angle plus harmonic dihedral plus LJ) can represent the monolayer potential energy surface up to fracture.
    Invoked in Section 2.1; no evidence is given that these forms capture bond breaking and anharmonicity outside the fitted region.
  • domain assumption UFF Lennard-Jones parameters for B and P are transferable to h-BP monolayer non-bonded interactions.
    Invoked in Table 2 and Section 2.2 via reference [34]; the paper does not validate this choice for h-BP.
  • domain assumption A simulation cell of roughly 60 x 60 Å is large enough to avoid finite-size effects on tensile strength and fracture.
    Invoked in Section 2.2; no convergence study with respect to cell size is reported.
  • ad hoc to paper A single MD trajectory per condition is representative of the material response.
    Invoked in Sections 3.1 to 3.3; no replicate runs or statistical averaging are presented.
  • ad hoc to paper Stresses reported in GPa can be obtained from the MD box through an effective monolayer thickness.
    Invoked throughout Sections 3.1 to 3.3; the thickness value or conversion procedure is not stated.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Thermo-mechanical Characterization of 2D hexagonal Boron Phosphide (h-BP)." pith.science (2026). https://pith.science/paper/HXLCIFYO

@misc{pith2026260808415,
  author       = {Pith},
  title        = {Pith review of: Thermo-mechanical Characterization of 2D hexagonal Boron Phosphide (h-BP)},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/HXLCIFYO}},
  note         = {Machine review of arXiv:2608.08415}
}
read the original abstract

This study explores the thermo-mechanical properties of a two-dimensional (2D) monolayer hexagonal boron phosphide (h-BP). h-BP is predicted to possess a moderate band gap, high thermal stability, and excellent carrier mobility, making it suitable for advanced electronic, sensing, and energy applications. A classical molecular dynamics (MD) potential for h-BP was developed using density functional theory (DFT) calculations. The derived parameters were implemented in MD simulations to evaluate mechanical behavior under tensile loading along both zigzag and armchair directions at varying temperatures (300 K to 900 K). The results reveal significant anisotropy in mechanical performance, with higher tensile strength and elastic modulus in the zigzag direction across all temperatures. Increasing temperature reduces both tensile strength and stiffness due to thermal softening and increased atomic vibrations. The influence of structural defects was also investigated, revealing that Stone-Wales and vacancy defects reduce the tensile strength and failure strain of h-BP, with the two-atom vacancy producing the most pronounced mechanical degradation due to localized stress concentration and premature crack initiation. These findings provide a foundation for future research on the mechanical stability of h-BP in extreme environments.

Figures

Figures reproduced from arXiv: 2608.08415 by the authors.

Figure 2
Figure 2. Tensile response of h-BP at different temperatures along the (a) Zigzag direction loading, (b) at 300K, crack opening or initiation at 26.28% strain, crack propagation at: (c) 300K, and (d) 500K, (e) 700K, and (f) 900K. peak stress decreases slightly, with values of around 64 GPa and 61 GPa, respectively. Similarly, the strain at failure reduces slightly, indicating that elevated temperatures weaken the interatomic … view at source ↗
Figure 3
Figure 3. Tensile response of h-BP at different temperatures along the (a) Armchair direction loading, (b) at 300K, crack opening or initiation, crack propagation at: (c) 300K, and (d) 500K, (e) 700K, and (f) 900K. The tensile behavior of the monolayer hexagonal boron phosphide (h-BP) under armchair directional loading was studied at four different temperatures: 300 K, 500 K, 700 K, and 900 K, as shown in [PITH_FULL_IMAGE:fi… view at source ↗
Figure 4
Figure 4. Effect of Temperature on mechanical properties of h-BP: (a) Tensile strength, and (b) Elastic Modulus. direction starts at approximately 65.7 GPa at 300 K and declines to around 60.8 GPa at 900 K. The linear relationship between temperature and tensile strength is described by the equation: σzigzag = −0.0085 × T + 68.2 (7) σarmchair = −0.0075 × T + 56.58 (8) The eqn (7) indicates a temperature-dependent reduction of… view at source ↗
Figures from the paper (1 more)
Figure 5
Figure 5. Figure 5: Effect of structural defects on the tensile behavior of monolayer h-BP: (a) stress–strain responses of pristine, Stone–Wales-defected, single-vacancy, and two-vacancy structures; (b) pristine h-BP; (c) and (d) Stone–Wales defect and corresponding fracture evolution; € …

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

37 extracted references · 37 canonical work pages

  1. [1]

    Yu, J. and W. Guo, Strain tunable electronic and magnetic properties of pristine and semihydrogenated hexagonal boron phosphide. Applied Physics Letters, 2015. 106(4)

    work page 2015

  2. [2]

    Frindt, and S.R

    Joensen, P., R. Frindt, and S.R. Morrison, Single-layer mos2. Materials research bulletin,

    work page

  3. [3]

    ACS nano,

    Nag, A., et al., Graphene analogues of BN: novel synthesis and properties. ACS nano,

    work page

  4. [4]

    nature, 2005

    Novoselov, K.S., et al., Two-dimensional gas of massless Dirac fermions in graphene. nature, 2005. 438(7065): p. 197–200

    work page 2005

  5. [5]

    Journal of Materials Chemistry C, 2018

    Zheng, K., et al., Intriguing electronic insensitivity and high carrier mobility in monolayer hexagonal YN. Journal of Materials Chemistry C, 2018. 6(18): p. 4943–4951

    work page 2018

  6. [6]

    and X.-j

    Wang, S.-f. and X.-j. Wu, First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets. Chinese Journal of Chemical Physics, 2015. 28(5): p. 588–594

    work page 2015

  7. [7]

    Lee, and K

    Woo, K., K. Lee, and K. Kovnir, BP: synthesis and properties of boron phosphide. Materials Research Express, 2016. 3(7): p. 074003

    work page 2016

  8. [8]

    Physical Review B, 2009

    Şahin, H., et al., Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations. Physical Review B, 2009. 80(15): p. 155453

    work page 2009

Show all 37 references
  1. [9]

    Denis, and F

    Ullah, S., P.A. Denis, and F. Sato, Hexagonal boron phosphide as a potential anode nominee for alkali-based batteries: A multi-flavor DFT study. Applied Surface Science,

  2. [10]

    Catalysis Letters, 2024

    Shi, T., et al., Monolayer BP: A Promising Photocatalyst for Water Splitting with High Carrier Mobility. Catalysis Letters, 2024. 154(1): p. 42–49

    2024

  3. [11]

    Nanoscale, 2016

    Xie, M., et al., Two-dimensional BX (X= P, As, Sb) semiconductors with mobilities approaching graphene. Nanoscale, 2016. 8(27): p. 13407–13413

    2016

  4. [12]

    Mo, and S.-S

    Li, M.-S., D.-C. Mo, and S.-S. Lyu, Thermoelectric transports in pristine and functionalized boron phosphide monolayers. Scientific Reports, 2021. 11(1): p. 10030

    2021

  5. [13]

    The Journal of Physical Chemistry C, 2016

    Zeng, B., et al., First-principles prediction of the electronic structure and carrier mobility in hexagonal boron phosphide sheet and nanoribbons. The Journal of Physical Chemistry C, 2016. 120(43): p. 25037–25042

    2016

  6. [14]

    physica status solidi (b): p

    Shi, J., et al., Stability, Electronic, and Piezoelectric Properties of H‐and F‐ Functionalized BP Sheets. physica status solidi (b): p. 2400361

  7. [15]

    RSC advances, 2021

    Vu, T.V., et al., Structural, elastic, and electronic properties of chemically functionalized boron phosphide monolayer. RSC advances, 2021. 11(15): p. 8552–8558

    2021

  8. [16]

    Gao, and A

    Islam, Z., H. Gao, and A. Haque, Synergy of elastic strain energy and electron wind force on thin film grain growth at room temperature. Materials Characterization, 2019. 152: p. 85–93

    2019

  9. [17]

    Islam, Z. and A. Haque, Strain induced phase transformation in zirconium thin films. Computational Materials Science, 2018. 143: p. 425–430

    2018

  10. [18]

    Mahboob, and R.L

    Islam, M.Z., M. Mahboob, and R.L. Lowe, Mechanical properties of defective carbon nanotube/polyethylene nanocomposites: A molecular dynamics simulation study. Polymer Composites, 2016. 37(1): p. 305–314

    2016

  11. [19]

    Dias, F.S. and W.S. Machado, The effects of computational time parameter in the thermal conductivity of single-walled carbon nanotubes by molecular dynamics simulation. Computational Condensed Matter, 2018. 15: p. 21–24

    2018

  12. [20]

    Computational Condensed Matter, 2020

    Zhang, J., et al., The strengthening effects of basal stacking faults on {10–12} twin in magnesium: A molecular dynamics study. Computational Condensed Matter, 2020. 23: p. e00466

    2020

  13. [21]

    Computational Condensed Matter, 2018

    Tahiri, M., et al., Investigating local atomic structural order in TiAl3 metallic glass using molecular dynamic simulation. Computational Condensed Matter, 2018. 14: p. 74–83

    2018

  14. [22]

    Khayatian, S.A. and E. Zaminpayma, A computational study of mechanical and electrical properties of zigzag graphene nanoribbon force sensor. Computational Condensed Matter, 2022. 32: p. e00714

    2022

  15. [23]

    International Journal of Computational Materials Science and Engineering, 2022

    Chabba, H., et al., Atomistic nanoindentation study of Al–Mg intermetallic compounds based on molecular dynamics simulation. International Journal of Computational Materials Science and Engineering, 2022. 11(04): p. 2250011

    2022

  16. [24]

    International Journal of Computational Materials Science and Engineering, 2023

    Khosravi, V., et al., New insights from nanoscale in-depth investigation into wettability modification in oil-wet porous media. International Journal of Computational Materials Science and Engineering, 2023. 14(02): p. 2350045

    2023

  17. [25]

    International Journal of Computational Materials Science and Engineering, 2017

    Hua, J., et al., Molecular dynamics study on the tensile properties of graphene/Cu nanocomposite. International Journal of Computational Materials Science and Engineering, 2017. 06(03): p. 1750021

    2017

  18. [26]

    Xia, and Y.T

    Zhan, H.F., K. Xia, and Y.T. Gu, TENSILE PROPERTIES OF GRAPHENE-NANOTUBE HYBRID STRUCTURES: A MOLECULAR DYNAMICS STUDY. International Journal of Computational Materials Science and Engineering, 2013. 02(03n04): p. 1350020

    2013

  19. [27]

    International Journal of Computational Materials Science and Engineering, 2017

    Lemaalem, M., et al., The influence of temperature and density on the microscopic structure and dynamics of long polymer chains: Molecular dynamics and dissipative particle dynamics modeling. International Journal of Computational Materials Science and Engineering, 2017. 06(03...

    2017

  20. [28]

    Donna, and I.H

    Risanti, D.D., Y.R. Donna, and I.H. Sahputra, Temperature effect on sulphur adsorption on iron surface: A molecular dynamics simulations study. International Journal of Computational Materials Science and Engineering, 2023. 14(01): p. 2350038

    2023

  21. [29]

    International Journal of Computational Materials Science and Engineering, 2026: p

    Nurgaliev, I., et al., Molecular modeling of gelatin–plasticizer interactions: Insights from DFT and molecular dynamics. International Journal of Computational Materials Science and Engineering, 2026: p. 2650004

    2026

  22. [30]

    Computer Physics Communications, 2022

    Thompson, A.P., et al., LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 2022. 271: p. 108171

    2022

  23. [31]

    The Journal of Chemical Physics, 1990

    Delley, B., An all‐electron numerical method for solving the local density functional for polyatomic molecules. The Journal of Chemical Physics, 1990. 92(1): p. 508–517

    1990

  24. [32]

    The Journal of Chemical Physics, 2000

    Delley, B., From molecules to solids with the DMol3 approach. The Journal of Chemical Physics, 2000. 113(18): p. 7756–7764

    2000

  25. [33]

    Burke, and M

    Perdew, J.P., K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple. Physical Review Letters, 1996. 77(18): p. 3865–3868

    1996

  26. [34]

    Journal of the American Chemical Society, 1992

    Rappe, A.K., et al., UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of the American Chemical Society, 1992. 114(25): p. 10024–10035

    1992

  27. [35]

    Islam, Z. and A. Haque, Defects and grain boundary effects in MoS2: A molecular dynamics study. Journal of Physics and Chemistry of Solids, 2021. 148: p. 109669

    2021

  28. [36]

    Materials Today Communications, 2024

    Islam, Z., et al., Tensile and compressive response of tungsten g-TPMS lattice structures. Materials Today Communications, 2024. 40: p. 109606

    2024

  29. [37]

    Ming, and J

    Liu, F., P. Ming, and J. Li, Ab initio calculation of ideal strength and phonon instability of graphene under tension. Physical Review B, 2007. 76(6): p. 064120

    2007

Pith tools

Reviewed August 14, 2026 · model on record in the stance chip above.