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硅烯原子间势的可转移性

Transferability of interatomic potentials for silicene.

作者信息

Maździarz Marcin

机构信息

Department of Computational Science, Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, Poland.

出版信息

Beilstein J Nanotechnol. 2023 May 8;14:574-585. doi: 10.3762/bjnano.14.48. eCollection 2023.

DOI:10.3762/bjnano.14.48
PMID:37200833
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10186261/
Abstract

The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large honeycomb dumbbell silicene phases, were obtained using density functional theory and molecular statics calculations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF, COMB, and machine-learning-based interatomic potentials. A quantitative systematic comparison and a discussion of the results obtained are reported.

摘要

研究了各种原子间势再现硅烯（即二维单层硅多晶型物）性质的能力。使用密度泛函理论和分子静力学计算，采用Tersoff、MEAM、Stillinger-Weber、EDIP、ReaxFF、COMB以及基于机器学习的原子间势，获得了平面、低屈曲、三角哑铃型、蜂窝哑铃型和大蜂窝哑铃型硅烯相的结构和力学性能。报告了对所得结果的定量系统比较和讨论。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1eaa/10186261/55d4d421b5ac/Beilstein_J_Nanotechnol-14-574-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1eaa/10186261/b85641a84c44/Beilstein_J_Nanotechnol-14-574-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1eaa/10186261/55d4d421b5ac/Beilstein_J_Nanotechnol-14-574-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1eaa/10186261/b85641a84c44/Beilstein_J_Nanotechnol-14-574-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1eaa/10186261/55d4d421b5ac/Beilstein_J_Nanotechnol-14-574-g003.jpg

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本文引用的文献

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Graphene and Beyond: Recent Advances in Two-Dimensional Materials Synthesis, Properties, and Devices.石墨烯及其他：二维材料合成、性质与器件的最新进展
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Density functional theory study of the mechanical behavior of silicene and development of a Tersoff interatomic potential model tailored for elastic behavior.硅烯力学行为的密度泛函理论研究及针对弹性行为定制的Tersoff原子间势模型的开发。
Nanotechnology. 2021 Apr 27;32(29). doi: 10.1088/1361-6528/abf26d.
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Transferability of Molecular Potentials for 2D Molybdenum Disulphide.
二维二硫化钼分子势的可转移性
Materials (Basel). 2021 Jan 21;14(3):519. doi: 10.3390/ma14030519.
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Performance and Cost Assessment of Machine Learning Interatomic Potentials.机器学习原子间势的性能与成本评估
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