Development of machine learning force field for thermal conductivity analysis in MoAlB: Insights into anisotropic heat transfer mechanisms

被引:2
作者
Zhang, Hanchao [1 ]
Ren, Guoliang [2 ]
Jia, Peng [3 ]
Zhao, Xiaofeng [2 ]
Ni, Na [1 ,2 ]
机构
[1] Shanghai Jiao Tong Univ, Sch Mech Engn, 800 Dongchuan Rd, Shanghai 200240, Peoples R China
[2] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai Key Lab High Temp Mat & Precis Forming, 800 Dongchuan Rd, Shanghai 200240, Peoples R China
[3] China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China
基金
中国国家自然科学基金;
关键词
MAB phase; Machine learning force field; Molecular dynamics; Thermal conductivity; Anisotropy; AL; CR3ALB4; CR2ALB2; MO;
D O I
10.1016/j.ceramint.2024.01.288
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The MAB phases have garnered significant attention as a new generation high-temperature structural materials due to their outstanding high-temperature mechanical properties, resistance to oxidation at elevated temperatures, low-temperature synthesis, and machining capabilities. The chemically anisotropic bonding within MAB phases leads to unique anisotropic elastic properties, oxidation behavior, and electrical characteristics, posing challenges in understanding the structure-property relationships. To address this challenge, we leveraged recent advances in machine learning force fields based on quantum mechanics methods. Using ab initio molecular dynamics simulations, we constructed a comprehensive dataset and developed an accurate machine learning force field for the Mo-Cr-Al-B system based on deep neural network. We then employed non-equilibrium molecular dynamics simulations to calculate the phonon thermal conductivity of MoAlB, investigating its temperature dependence and anisotropy. Our analysis includes phonon density of states, phonon participation ratio, and spectral heat flux analysis, shedding light on the temperaturedependent anisotropy of phonon thermal conductivity in MoAlB. This work not only provides a reliable force field for large-scale molecular dynamics simulations but also advances our understanding of the compositionstructure-performance relationship in MAB phases.
引用
收藏
页码:13740 / 13749
页数:10
相关论文
共 61 条
[31]   Low Temperature Synthesis of Phase Pure MoAlB Powder in Molten NaCl [J].
Liu, Cheng ;
Hou, Zhaoping ;
Jia, Quanli ;
Liu, Xueyin ;
Zhang, Shaowei .
MATERIALS, 2020, 13 (03)
[32]   The effect of interface angle on the thermal conductivity of Si/Ge superlattices [J].
Liu, Ying-Guang ;
Ren, Guo-Liang ;
Chernatynskiy, Aleksandr ;
Zhao, Xiao-Feng .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (40) :23225-23232
[33]   Phonon localization around vacancies in graphene nanoribbons [J].
Loh, G. C. ;
Teo, E. H. T. ;
Tay, B. K. .
DIAMOND AND RELATED MATERIALS, 2012, 23 :88-92
[34]   Predicting lattice thermal conductivity via machine learning: a mini review [J].
Luo, Yufeng ;
Li, Mengke ;
Yuan, Hongmei ;
Liu, Huijun ;
Fang, Ying .
NPJ COMPUTATIONAL MATERIALS, 2023, 9 (01)
[35]   Deintercalation of Al from MoAlB by molten salt etching to achieve a Mo2AlB2 compound and 2D MoB nanosheets [J].
Mou, Junji ;
Li, Shibo ;
Zhang, Weiwei ;
Xu, Weimin ;
Fan, Shukai ;
Bei, Guoping .
JOURNAL OF ADVANCED CERAMICS, 2023, 12 (05) :943-953
[36]   2D MBenes: A Novel Member in the Flatland [J].
Nair, Varun G. ;
Birowska, Magdalena ;
Bury, Dominika ;
Jakubczak, Michal ;
Rosenkranz, Andreas ;
Jastrzebska, Agnieszka M. .
ADVANCED MATERIALS, 2022, 34 (23)
[37]   Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB-VIB transition metals) [J].
Ni, Na ;
Zhang, Hanchao ;
Zhou, Yanchun .
JOURNAL OF ADVANCED CERAMICS, 2022, 11 (10) :1626-1640
[38]   Anisotropic Fermi Surfaces, Electrical Transport, and Two-Dimensional Fermi Liquid Behavior in Layered Ternary Boride MoAlB [J].
Nie, Pan ;
Zuo, Huakun ;
Zhao, Lingxiao ;
Zhu, Zengwei .
CHINESE PHYSICS LETTERS, 2022, 39 (05)
[39]   Single crystal growth of (MoxCr1-x)AlB and (MoxW1-x)AlB by metal Al solutions and properties of the crystals [J].
Okada, S ;
Iizumi, K ;
Kudaka, K ;
Kudou, K ;
Miyamoto, M ;
Yu, Y ;
Lundstrom, T .
JOURNAL OF SOLID STATE CHEMISTRY, 1997, 133 (01) :36-43
[40]   BOUND-BOUND TRANSITIONS IN HYDROGENLIKE ATOMS INDUCED BY FAST CHARGED PARTICLES [J].
OMIDVAR, K .
PHYSICAL REVIEW, 1969, 188 (01) :140-&