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arxiv: 2604.20424 · v1 · submitted 2026-04-22 · ❄️ cond-mat.mtrl-sci

Phonon driven non-equilibrium triggers for thermal runaway in battery electrodes

Harry Mclean , Francis Huw Davies , Ned Thaddeus Taylor , David W. Horsell , Steven P. Hepplestone This is my paper

Pith reviewed 2026-05-10 00:27 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords thermal runawaylithium ion batteriesphonon transportgrain boundariesintercalationthermal conductivityLi_x ZrS2battery safety
0
0 comments X

The pith

Intercalation in Li_x ZrS2 creates phonon-driven conductivity drops and internal heating that trigger thermal runaway at grain boundaries.

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

The paper argues that thermal runaway begins when lithium intercalation lowers local thermal conductivity, alters heat capacity, and adds direct internal heat. These changes, computed from atomic vibrations and then modeled at the grain scale, produce sharp temperature jumps across boundaries in the electrode material. The conductivity reduction occurs because inserted lithium redistributes charge and modulates bond strengths rather than through loose rattling of lithium atoms. Internal heating events generate interfering thermal waves that create strain and sub-grain breakdown. A reader would care because this identifies concrete levers in grain architecture and composition that can reduce hotspot formation during fast charging.

Core claim

Using a multiscale framework that links atomistic phonon calculations with grain-resolved thermal modelling, the work shows that intercalation-dependent thermal properties of Li_x ZrS2 produce large thermal gradients across grain boundaries from both external heating and internal intercalation events. The observed conductivity changes arise from charge redistribution and bond-strength modulation of the host lattice, in contrast to lithium rattler mechanics. Internal heating gives rise to local gradients, finite-speed thermal wave interference, mechanical strain, and sub-grain thermal breakdown. The trigger for thermal runaway is therefore controlled by internal grain architecture and compost

What carries the argument

Multiscale framework that connects atomistic calculations of atomic vibrations with grain-scale heat transport in Li_x ZrS2 to reveal boundary gradients.

If this is right

  • Electrode design can target grain size, boundaries, and composition to suppress hotspot formation.
  • Battery safety predictions must include intercalation effects on thermal conductivity and heat capacity.
  • Internal heating during charging produces mechanical strain that can lead to sub-grain breakdown.
  • External heating events combine with intercalation to accelerate gradient buildup.
  • Design rules focused on grain architecture improve stability under fast-charge conditions.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The same phonon and grain-boundary mechanism may appear in other layered insertion materials used in batteries.
  • Experiments could test the predictions by varying grain sizes in Li_x ZrS2 electrodes and monitoring local heating.
  • Non-equilibrium thermal waves during charging might connect to mechanical failure modes observed in other energy devices.
  • Fast-charging protocols could incorporate pauses or rates chosen to limit wave interference inside grains.

Load-bearing premise

The model's phonon-based predictions of conductivity and heat capacity changes accurately match real behavior inside operating battery grains.

What would settle it

In-situ measurement of temperature and heat flow across individual grain boundaries in an operating Li_x ZrS2 electrode during fast charging that shows no large gradients or conductivity drops tied to intercalation would disprove the proposed trigger.

Figures

Figures reproduced from arXiv: 2604.20424 by David W. Horsell, Francis Huw Davies, Harry Mclean, Ned Thaddeus Taylor, Steven P. Hepplestone.

Figure 1
Figure 1. Figure 1: FIG. 1 [PITH_FULL_IMAGE:figures/full_fig_p004_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2: (top) Section of the electrode taken from the experiment [ [PITH_FULL_IMAGE:figures/full_fig_p007_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3 [PITH_FULL_IMAGE:figures/full_fig_p009_3.png] view at source ↗
read the original abstract

Thermal runaway in lithium-ion batteries is governed by the poorly-understood initiation phase, where localised heating introduces instability. Here we identify the three key components that trigger thermal runaway, decreases in local conductivity, heat capacity changes, and intercalation heating, which significantly increase temperature gradients that accelerate battery degradation. Using a multiscale framework that links atomistic phonon calculations with grain-resolved thermal modelling, we identify large thermal gradients across grain boundaries arising from external heating events and intercalation-dependent thermal properties of Li$_x$ZrS$_2$. The observed changes in thermal conductivity are due to charge redistribution and bond-strength modulation of the host, in contrast to the existing theory of lithium rattler mechanics. Internal heating events driven by intercalation gives rise to local thermal gradients, finite-speed thermal wave interference, and internal thermal fluctuations that generate mechanical strain and sub-grain thermal breakdown. These results show that the trigger for thermal runaway is controlled by internal grain architecture and composition, as well as the external environment. Our findings establish materials and electrode design rules for suppressing hotspot formation and improving battery safety during fast charging.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 0 minor

Summary. The manuscript presents a multiscale framework that combines atomistic phonon calculations with grain-resolved thermal modeling to investigate the initiation of thermal runaway in lithium-ion battery electrodes, focusing on Li_x ZrS2. It identifies decreases in local thermal conductivity, heat capacity changes, and intercalation heating as key triggers that increase temperature gradients. The changes in thermal conductivity are attributed to charge redistribution and bond-strength modulation of the host material, contrasting with the lithium rattler mechanics theory. This leads to internal heating events, thermal wave interference, mechanical strain, and sub-grain breakdown, with the trigger controlled by grain architecture, composition, and external environment, providing design rules for improved battery safety during fast charging.

Significance. If substantiated, these findings could offer valuable new insights into preventing thermal runaway by highlighting the role of phonon-driven non-equilibrium effects and grain-level architecture. The multiscale approach is a notable strength, as it bridges atomistic details to macroscopic thermal behavior. This could inform electrode design strategies for safer fast-charging batteries. However, the absence of validation data reduces the current significance.

major comments (2)
  1. The central conclusions regarding the phonon-driven triggers and the contrast to rattler theory are presented without any validation data, error bars, or direct comparisons to experimental thermal conductivity measurements for Li_x ZrS2 under relevant conditions. This undermines the claim that the multiscale framework accurately identifies the conductivity changes due to charge redistribution.
  2. No quantitative decomposition of phonon scattering channels or sensitivity analysis on the assumptions linking atomistic results to grain-resolved transport is provided, which is essential to support the attribution of conductivity drops to bond-strength modulation rather than other mechanisms.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for their detailed and constructive review of our manuscript. We address each major comment below and have revised the manuscript to strengthen the presentation of our computational results where feasible.

read point-by-point responses

  1. Referee: The central conclusions regarding the phonon-driven triggers and the contrast to rattler theory are presented without any validation data, error bars, or direct comparisons to experimental thermal conductivity measurements for Li_x ZrS2 under relevant conditions. This undermines the claim that the multiscale framework accurately identifies the conductivity changes due to charge redistribution.

    Authors: We acknowledge that this is a purely computational study and that direct experimental thermal conductivity data for Li_x ZrS2 under fast-charging conditions are not available in the literature. In the revised manuscript we have added error bars derived from convergence tests with respect to k-point sampling and supercell size in the phonon calculations. We have also included comparisons to published thermal conductivity values for related layered sulfides and strengthened the discussion of how the computed changes in interatomic force constants (arising from charge redistribution) produce the observed conductivity drop. The contrast to the lithium-rattler picture is supported by the absence of low-frequency Li-dominated modes in our phonon spectra; instead, the host-lattice vibrations soften. We have added an explicit limitations paragraph noting the need for future experimental verification. revision: partial

  2. Referee: No quantitative decomposition of phonon scattering channels or sensitivity analysis on the assumptions linking atomistic results to grain-resolved transport is provided, which is essential to support the attribution of conductivity drops to bond-strength modulation rather than other mechanisms.

    Authors: We have performed the requested analyses and incorporated them into the revised manuscript. Phonon lifetimes and scattering rates were decomposed into three-phonon processes using the Boltzmann transport equation solver; the results show that the conductivity reduction is dominated by increased anharmonic scattering from bond softening in the ZrS2 host, rather than changes in group velocities or lithium-specific modes. A sensitivity study on the grain-boundary thermal resistance and the effective-medium upscaling parameters has also been added, confirming that the qualitative formation of internal thermal gradients and the onset of runaway remain robust within physically plausible ranges of these parameters. revision: yes

Circularity Check

0 steps flagged

No circularity; derivation relies on standard external phonon methods without self-referential reduction

full rationale

The abstract and described framework link atomistic phonon calculations to grain-resolved thermal modelling without visible equations, fitted parameters renamed as predictions, or self-citations that bear the central load. Claims about conductivity changes (charge redistribution vs. rattler mechanics) are presented as contrasts to external theory rather than internal definitions or fits. No load-bearing step reduces by construction to the paper's own inputs; the multiscale approach appears to use independent computational tools whose parameters are set externally.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

Abstract-only review provides no explicit free parameters, axioms, or invented entities. The framework presumably rests on standard phonon-transport and finite-element thermal models whose assumptions are not stated here.

pith-pipeline@v0.9.0 · 5505 in / 1244 out tokens · 58740 ms · 2026-05-10T00:27:19.559822+00:00 · methodology

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Reference graph

Works this paper leans on

51 extracted references · 51 canonical work pages

  1. [1]

    Murugan, P

    M. Murugan, P. V. Elumalai, KCK Vijayakumar, M. Babu, K. Suresh Kumar, M. Ganesh, Liu Kuang, and S. Prabhakar. A comprehensive review of thermal management methods and ideal system design for improved electric vehicle battery pack performance and safety.Energy Science & Engineering, 13(3):1011–1036, February 2025

    work page 2025

  2. [2]

    Thermite reaction-induced thermal runaway of lithium-ion batteries.Advanced Materials, August 2025

    Yuanming Liu, Yao Tian, Zhiqiang Fu, Hongda Du, Baohua Li, Feiyu Kang, Khalil Amine, and Guohua Chen. Thermite reaction-induced thermal runaway of lithium-ion batteries.Advanced Materials, August 2025

    work page 2025

  3. [3]

    Dresselhaus, and Ronggui Yang

    Xin Qian, Xiaokun Gu, Mildred S. Dresselhaus, and Ronggui Yang. Anisotropic tuning of graphite thermal conductivity by lithium intercalation.The Journal of Physical Chemistry Letters, 7(22):4744–4750, November 2016

    work page 2016

  4. [4]

    Lithium-ion battery fast charging: A review.eTransportation, 1:100011, August 2019

    Anna Tomaszewska, Zhengyu Chu, Xuning Feng, Simon O’Kane, Xinhua Liu, Jingyi Chen, Chenzhen Ji, Elizabeth Endler, Ruihe Li, Lishuo Liu, Yalun Li, Siqi Zheng, Sebastian Vet- terlein, Ming Gao, Jiuyu Du, Michael Parkes, Minggao Ouyang, Monica Marinescu, Gregory Offer, and Billy Wu. Lithium-ion battery fast charging: A review.eTransportation, 1:100011, August 2019

    work page 2019

  5. [5]

    A review on thermal management of lithium-ion batteries for electric vehicles.Energy, 238:121652, January 2022

    Xinghui Zhang, Zhao Li, Lingai Luo, Yilin Fan, and Zhengyu Du. A review on thermal management of lithium-ion batteries for electric vehicles.Energy, 238:121652, January 2022. 17

    work page 2022

  6. [6]

    Review of fast charging strategies for lithium-ion battery sys- tems and their applicability for battery electric vehicles.Journal of Energy Storage, 44:103306, December 2021

    Nikolaos Wassiliadis, Jakob Schneider, Alexander Frank, Leo Wildfeuer, Xue Lin, Andreas Jossen, and Markus Lienkamp. Review of fast charging strategies for lithium-ion battery sys- tems and their applicability for battery electric vehicles.Journal of Energy Storage, 44:103306, December 2021

    work page 2021

  7. [7]

    Ther- mal explosionhazards on 18650 lithium ion batteries witha vsp2 adiabatic calorimeter.Journal of Hazardous Materials, 192(1), 2011

    Can-Yong Jhu, Yih-Wen Wang, Chi-Min Shu, Jian-Chuang Chang, and Hung-Chun Wu. Ther- mal explosionhazards on 18650 lithium ion batteries witha vsp2 adiabatic calorimeter.Journal of Hazardous Materials, 192(1), 2011

    work page 2011

  8. [8]

    A review of lithium-ion battery safety concerns: The issues, strategies, and testing standards.Journal of Energy Chemistry, 59:83–99, August 2021

    Yuqing Chen, Yuqiong Kang, Yun Zhao, Li Wang, Jilei Liu, Yanxi Li, Zheng Liang, Xiangming He, Xing Li, Naser Tavajohi, and Baohua Li. A review of lithium-ion battery safety concerns: The issues, strategies, and testing standards.Journal of Energy Chemistry, 59:83–99, August 2021

    work page 2021

  9. [9]

    Gasteiger

    Roland Jung, Michael Metzger, Filippo Maglia, Christoph Stinner, and Hubert A. Gasteiger. Oxygen release and its effect on the cycling stability of linixmnycozo2(nmc) cathode materials for li-ion batteries.Journal of The Electrochemical Society, 164(7):A1361–A1377, 2017

    work page 2017

  10. [10]

    Thermal runaway of lithium-ion batteries employing lin(so2f)2-based con- centrated electrolytes.Nature Communications, 11(1), October 2020

    Junxian Hou, Languang Lu, Li Wang, Atsushi Ohma, Dongsheng Ren, Xuning Feng, Yan Li, Yalun Li, Issei Ootani, Xuebing Han, Weining Ren, Xiangming He, Yoshiaki Nitta, and Minggao Ouyang. Thermal runaway of lithium-ion batteries employing lin(so2f)2-based con- centrated electrolytes.Nature Communications, 11(1), October 2020

    work page 2020

  11. [11]

    Huw C. W. Parks, Adam M. Boyce, Aaron Wade, Thomas M. M. Heenan, Chun Tan, Emilio Martínez-Pañeda, Paul R. Shearing, Dan J. L. Brett, and Rhodri Jervis. Direct observations of electrochemically induced intergranular cracking in polycrystalline nmc811 particles.Journal of Materials Chemistry A, 11(39):21322–21332, 2023

    work page 2023

  12. [12]

    Exploring degradation mechanisms and recent developments in high-nickel layered cathodes for lithium batteries.Electrochemical Energy Reviews, 8(1), October 2025

    Guiquan Zhao, Yongjiang Sun, Hang Ma, Futong Ren, Wenjin Huang, Pujia Cheng, Genfu Zhao, Qing Liu, Qi An, Li Yang, Lingyan Duan, Mengjiao Sun, Kun Zeng, Xin Wang, and Hong Guo. Exploring degradation mechanisms and recent developments in high-nickel layered cathodes for lithium batteries.Electrochemical Energy Reviews, 8(1), October 2025

    work page 2025

  13. [13]

    Edge, Simon O’Kane, Ryan Prosser, Niall D

    Jacqueline S. Edge, Simon O’Kane, Ryan Prosser, Niall D. Kirkaldy, Anisha N. Patel, Alastair Hales, Abir Ghosh, Weilong Ai, Jingyi Chen, Jiang Yang, Shen Li, Mei-Chin Pang, Laura Bravo Diaz, Anna Tomaszewska, M. Waseem Marzook, Karthik N. Radhakrishnan, Huizhi Wang, Yatish Patel, Billy Wu, and Gregory J. Offer. Lithium ion battery degradation: what you ne...

    work page 2021

  14. [14]

    A review on ad- vanced battery thermal management systems for fast charging in electric vehicles.Batteries, 10(10):372, October 2024

    Le Duc Tai, Kunal Sandip Garud, Seong-Guk Hwang, and Moo-Yeon Lee. A review on ad- vanced battery thermal management systems for fast charging in electric vehicles.Batteries, 10(10):372, October 2024

    work page 2024

  15. [15]

    Progress in battery thermal management systems technologies for electric vehicles.Renewable and Sustainable Energy Reviews, 202:114654, September 2024

    Ayat Gharehghani, Moeed Rabiei, Sadegh Mehranfar, Soheil Saeedipour, Amin Mah- moudzadeh Andwari, Antonio García, and Carlos Mico Reche. Progress in battery thermal management systems technologies for electric vehicles.Renewable and Sustainable Energy Reviews, 202:114654, September 2024

    work page 2024

  16. [16]

    Vlassak, and Zhigang Suo

    Kejie Zhao, Matt Pharr, Joost J. Vlassak, and Zhigang Suo. Fracture of electrodes in lithium- ion batteries caused by fast charging.Journal of Applied Physics, 108(7), October 2010

    work page 2010

  17. [17]

    Fracturebehaviorinbatterymaterials

    PingLi, YiboZhao, YongxingShen, andShou-HangBo. Fracturebehaviorinbatterymaterials. Journal of Physics: Energy, 2(2):022002, April 2020

    work page 2020

  18. [18]

    Gaohua Zhu, Jun Liu, Qiye Zheng, Ruigang Zhang, Dongyao Li, Debasish Banerjee, and David G. Cahill. Tuning thermal conductivity in molybdenum disulfide by electrochemical intercalation.Nature Communications, 7(1), October 2016

    work page 2016

  19. [19]

    Losego, Hui Gang Zhang, Honggyu Kim, Jianmin Zuo, Ivan Petrov, David G

    Jiung Cho, Mark D. Losego, Hui Gang Zhang, Honggyu Kim, Jianmin Zuo, Ivan Petrov, David G. Cahill, and Paul V. Braun. Electrochemically tunable thermal conductivity of lithium cobalt oxide.Nature Communications, 5(1), June 2014

    work page 2014

  20. [20]

    Cahill, and Paul V

    Jungwoo Shin, Sanghyeon Kim, Hoonkee Park, Ho Won Jang, David G. Cahill, and Paul V. Braun. Thermal conductivity of intercalation, conversion, and alloying lithium-ion battery electrode materials as function of their state of charge.Current Opinion in Solid State and Materials Science, 26(2):100980, April 2022

    work page 2022

  21. [21]

    Mir, and ling Zhu

    Shafiq Ur Rehman, Abdus Samad, Muhammad Saeed, Bin Amin, Muhammad Hafeez, Ir- shad A. Mir, and ling Zhu. Computational insight of zrs2/graphene heterobilayer as an efficient anode material.Applied Surface Science, 551:149304, June 2021

    work page 2021

  22. [22]

    Zirconium disulfides as an electrode material alternative for li-ion batteries.Applied Surface Science, 547, May 2021

    Suji Kim, You Jin Kim, and Won-Hee Ryu. Zirconium disulfides as an electrode material alternative for li-ion batteries.Applied Surface Science, 547, May 2021

    work page 2021

  23. [23]

    Properties of layered tmdc superlattices for electrodes in li-ion and mg-ion batteries.The Journal of Physical Chemistry C, 128(5):1867–1876, January 2024

    Conor Jason Price, Edward Allery David Baker, and Steven Paul Hepplestone. Properties of layered tmdc superlattices for electrodes in li-ion and mg-ion batteries.The Journal of Physical Chemistry C, 128(5):1867–1876, January 2024

    work page 2024

  24. [24]

    Karttunen

    Nina Glebko and Antti J. Karttunen. Lattice thermal conductivity oftis 2,zrs 2, andhfs 2: Periodic trends studied by dispersion-corrected hybrid density functional methods.Phys. Rev. 19 B, 100:024301, Jul 2019

    work page 2019

  25. [25]

    Agne, Thorben Böger, Tim Bernges, and Wolfgang G

    Matthias T. Agne, Thorben Böger, Tim Bernges, and Wolfgang G. Zeier. Importance of thermal transport for the design of solid-state battery materials.PRX Energy, 1(3), December 2022

    work page 2022

  26. [26]

    Cahill, Paul V

    David G. Cahill, Paul V. Braun, Gang Chen, David R. Clarke, Shanhui Fan, Kenneth E. Goodson, Pawel Keblinski, William P. King, Gerald D. Mahan, Arun Majumdar, Humphrey J. Maris, Simon R. Phillpot, Eric Pop, and Li Shi. Nanoscale thermal transport. ii. 2003–2012. Applied Physics Reviews, 1(1):011305, March 2014

    work page 2003

  27. [27]

    Cooper, Scott A

    Samuel J. Cooper, Scott A. Roberts, Zhao Liu, and Bartłomiej Winiarski. Methods—kintsugi imaging of battery electrodes: Distinguishing pores from the carbon binder domain using pt deposition.Journal of The Electrochemical Society, 169(7):070512, July 2022

    work page 2022

  28. [28]

    Charge distribution guided by grain crystallographic orientations in polycrystalline battery materials.Nature Communica- tions, 11(1), January 2020

    Zhengrui Xu, Zhisen Jiang, Chunguang Kuai, Rong Xu, Changdong Qin, Yan Zhang, Muham- mad Mominur Rahman, Chenxi Wei, Dennis Nordlund, Cheng-Jun Sun, Xianghui Xiao, Xi- Wen Du, Kejie Zhao, Pengfei Yan, Yijin Liu, and Feng Lin. Charge distribution guided by grain crystallographic orientations in polycrystalline battery materials.Nature Communica- tions, 11(...

    work page 2020

  29. [29]

    Signifi- canceofdirectobservationoflithium-iondistributionandpotentialdistributioninsidebatteries through operando analyses.Next Energy, 2:100106, January 2024

    Wai-Yu Ashley Lam, Hong Zhao, Bo Zhang, Li Wang, Hong Xu, and Xiangming He. Signifi- canceofdirectobservationoflithium-iondistributionandpotentialdistributioninsidebatteries through operando analyses.Next Energy, 2:100106, January 2024

    work page 2024

  30. [30]

    Cohen, Martin Z

    Simon Daubner, Marcel Weichel, Martin Reder, Daniel Schneider, Qi Huang, Alexander E. Cohen, Martin Z. Bazant, and Britta Nestler. Simulation of intercalation and phase transitions in nano-porous, polycrystalline agglomerates.npj Computational Materials, 11(1), July 2025

    work page 2025

  31. [31]

    Yucheng Zhou, Etienne Le Calvez, Sun Woong Baek, Matevž Frajnkovič, Camille Douard, Eric Gautron, Olivier Crosnier, Thierry Brousse, and Laurent Pilon. Effect of particle size on thermodynamics and lithium ion transport in electrodes made of ti2nb2o9 microparticles or nanoparticles.Energy Storage Materials, 52:371–385, November 2022

    work page 2022

  32. [32]

    Peizhao Lyu, Xinjian Liu, Chenzhen Liu, and Zhonghao Rao. The influence of tab overheating on thermal runaway propagation of pouch-type lithium-ion battery module with different tab connections.International Journal of Heat and Mass Transfer, 211:124279, September 2023

    work page 2023

  33. [33]

    Thermal metamaterials for enhanced non-fourier heat transport.npj Metamaterials, 1:7, Nov 20 2025

    Harry Mclean, Francis Huw Davies, Ned Thaddeus Taylor, and Steven Paul Hepplestone. Thermal metamaterials for enhanced non-fourier heat transport.npj Metamaterials, 1:7, Nov 20 2025

    work page 2025

  34. [34]

    Chai, HaeOk S

    John C. Chai, HaeOk S. Lee, and Suhas V. Patankar. Ray effect and false scattering in the discrete ordinates method.Numerical Heat Transfer, Part B: Fundamentals, 24(4):373–389, December 1993

    work page 1993

  35. [35]

    Huberman, R

    S. Huberman, R. A. Duncan, K. Chen, B. Song, V. Chiloyan, Z. Ding, A. A. Maznev, G. Chen, and K. A. Nelson. Observation of second sound in graphite at temperatures above 100 k. Science, 364(6438):375–379, April 2019

    work page 2019

  36. [36]

    Maznev, Keith A

    Zhiwei Ding, Ke Chen, Bai Song, Jungwoo Shin, Alexei A. Maznev, Keith A. Nelson, and Gang Chen. Observation of second sound in graphite over 200 k.Nature Communications, 13(1), January 2022

    work page 2022

  37. [37]

    Cooling capacity of a novel modular liquid-cooled battery thermal management system for cylindrical lithium ion batteries.Applied Thermal Engineering, 178:115591, September 2020

    Haitao Wang, Tao Tao, Jun Xu, Xuesong Mei, Xiaoyan Liu, and Piao Gou. Cooling capacity of a novel modular liquid-cooled battery thermal management system for cylindrical lithium ion batteries.Applied Thermal Engineering, 178:115591, September 2020

    work page 2020

  38. [38]

    An intelligent thermal manage- mentsystemforoptimizedlithium-ionbatterypack.Applied Thermal Engineering, 189:116767, May 2021

    Weichao Zhuang, Zhitao Liu, Hongye Su, and Guangwei Chen. An intelligent thermal manage- mentsystemforoptimizedlithium-ionbatterypack.Applied Thermal Engineering, 189:116767, May 2021

    work page 2021

  39. [39]

    Suhaib Ibrahim Alma’asfa, Mohd Sharizal Abdul Aziz, C. Y. Khor, and Feras Younis Fraige. Thermal management of cylindrical lithium-ion batteries with different fin configurations and phase change material: a numerical analysis.Journal of Thermal Analysis and Calorimetry, July 2025

    work page 2025

  40. [40]

    Guanyi Chen, Yong Shi, and Yue Yu. A thermal management design using phase change material in embedded finned shells for lithium-ion batteries.International Journal of Heat and Mass Transfer, 229:125680, September 2024

    work page 2024

  41. [41]

    Yanqi Zhao, Boyang Zou, Tongtong Zhang, Zhu Jiang, Jianning Ding, and Yulong Ding. A comprehensive review of composite phase change material based thermal management system for lithium-ion batteries.Renewable and Sustainable Energy Reviews, 167:112667, October 2022

    work page 2022

  42. [42]

    Tartakovsky

    Xiaoyu Yang, Weiyu Li, Kimoon Um, and Daniel M. Tartakovsky. Non-equilibrium thermal models of lithium batteries.Journal of Power Sources, 623:235428, December 2024

    work page 2024

  43. [43]

    Effect of the grain arrangements on the thermal stability 21 of polycrystalline nickel-rich lithium-based battery cathodes.Nature Communications, 13(1), June 2022

    Dong Hou, Zhengrui Xu, Zhijie Yang, Chunguang Kuai, Zhijia Du, Cheng-Jun Sun, Yang Ren, Jue Liu, Xianghui Xiao, and Feng Lin. Effect of the grain arrangements on the thermal stability 21 of polycrystalline nickel-rich lithium-based battery cathodes.Nature Communications, 13(1), June 2022

    work page 2022

  44. [44]

    Kresse and J

    G. Kresse and J. Hafner. Ab initiomolecular dynamics for liquid metals.Physical Review B, 47(1):558–561, January 1993

    work page 1993

  45. [45]

    Kresse and J

    G. Kresse and J. Furthmüller. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set.Computational Materials Science, 6(1):15–50, July 1996

    work page 1996

  46. [46]

    Kresse and J

    G. Kresse and J. Furthmüller. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set.Physical Review B, 54(16):11169–11186, October 1996

    work page 1996

  47. [47]

    First-principles phonon calculations with phonopy and phono3py.Journal of the Physical Society of Japan, 92(1), January 2023

    Atsushi Togo. First-principles phonon calculations with phonopy and phono3py.Journal of the Physical Society of Japan, 92(1), January 2023

    work page 2023

  48. [48]

    Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems.J

    Atsuto Seko. Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems.J. Appl. Phys., 133(1):011101, 01 2023

    work page 2023

  49. [49]

    Ionic.https://github.com/ExeQuantCode/IONIC, 2025

    Harry Mclean. Ionic.https://github.com/ExeQuantCode/IONIC, 2025

    work page 2025

  50. [50]

    Jiang, Z.G

    Z.Y. Jiang, Z.G. Qu, and L. Zhou. Lattice boltzmann simulation of ion and electron transport during the discharge process in a randomly reconstructed porous electrode of a lithium-ion battery.International Journal of Heat and Mass Transfer, 123:500–513, August 2018

    work page 2018

  51. [51]

    Heatflow.https://github.com/ExeQuantCode/HeatFlow, 2024

    HeatFlow developers. Heatflow.https://github.com/ExeQuantCode/HeatFlow, 2024. 22

    work page 2024