The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential

doi:10.1063/5.0049464

	The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential
	Chen, Wei 1,3; Li, Liang-Sheng 2
刊名	JOURNAL OF APPLIED PHYSICS
	2021-06-28
卷号	129 期号:24 页码:11
ISSN号	0021-8979
DOI	10.1063/5.0049464
英文摘要	In this work, we implement molecular dynamics (MD) simulations with deep neural network (DNN) potential trained with the datasets from ab initio calculations to determine the dielectric spectra of crystal. The fluctuations of the total dipole moment of crystal, which are obtained from MD, can be directly related to the frequency-dependent permittivity according to the work of Neumann and Steinhauser [Chem. Phys. Lett. 102, 508-513 (1983)]. We generalize their theoretical work to express the permittivity in the form of a tensor and perform MD simulations for cubic silicon carbide (3C-SiC) with 8000 atoms to assess the accuracy. The infrared resonance frequency and the phonon linewidth obtained by the DNN potential are compared with those obtained by the empirical Vashishta potential and experiments. The results of the DNN potential are in good agreement with the experimental measurements. It shows that we can carry out MD simulations for large systems with the accuracy of ab initio calculations to obtain dielectric properties.
资助项目	National Natural Science Foundation of China (NNSFC)[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China (NNSFC)[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13]
WOS关键词	DEPENDENT DIELECTRIC-CONSTANT ; POLARIZABLE IONIC-SOLUTIONS ; COMPUTER-SIMULATION ; ELECTRICAL-PROPERTIES ; 1ST-PRINCIPLES
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000681702300002
资助机构	National Natural Science Foundation of China (NNSFC) ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China (NNSFC) ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/49617]
专题	中国科学院过程工程研究所
通讯作者	Chen, Wei
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China 2.Sci & Technol Electromagnet Scattering Lab, Beijing, Peoples R China 3.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Chen, Wei,Li, Liang-Sheng. The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential[J]. JOURNAL OF APPLIED PHYSICS,2021,129(24):11.
APA	Chen, Wei,&Li, Liang-Sheng.(2021).The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential.JOURNAL OF APPLIED PHYSICS,129(24),11.
MLA	Chen, Wei,et al."The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential".JOURNAL OF APPLIED PHYSICS 129.24(2021):11.