CAS OpenIR
The study of the optical phonon frequency of 3C-SiC by molecular dynamics simulations with deep neural network potential
Chen, Wei1,3; Li, Liang-Sheng2
2021-06-28
Source PublicationJOURNAL OF APPLIED PHYSICS
ISSN0021-8979
Volume129Issue:24Pages:11
AbstractIn 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.
DOI10.1063/5.0049464
Language英语
WOS KeywordDEPENDENT DIELECTRIC-CONSTANT ; POLARIZABLE IONIC-SOLUTIONS ; COMPUTER-SIMULATION ; ELECTRICAL-PROPERTIES ; 1ST-PRINCIPLES
Funding ProjectNational 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 Research AreaPhysics
WOS SubjectPhysics, Applied
Funding OrganizationNational 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
WOS IDWOS:000681702300002
PublisherAMER INST PHYSICS
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/49618
Collection中国科学院过程工程研究所
Corresponding AuthorChen, Wei
Affiliation1.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
Recommended Citation
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.
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