Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium

doi:10.1016/j.commatsci.2024.113072

IMR OpenIR

	Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium
	Xue, Hong-Tao 1,3; Li, Juan 1; Chang, Zhen 1; Yang, Yan-Hong 2; Tang, Fu-Ling 1; Zhang, Yong 3; Ren, Jun-Qiang 1; Lu, Xue-Feng 1; Li, Jun-Chen 1
通讯作者	Xue, Hong-Tao(xueht@lut.edu.cn) ; Yang, Yan-Hong(yhyang@imr.ac.cn)
	2024-06-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	242 页码:8
摘要	The deep potential (DP) is a promising deep-learning-based approach to developing the high-accurate potential function of various materials from the data of ab-initio calculations based on density functional theory (DFT). To better understand the structural and physical properties of the rare -earth metal scandium (Sc), performing classical molecular dynamics (MD) simulations should be highly beneficial but has been straitened for lacking of available Sc potential. Therefore, the necessary interatomic potential function of Sc for MD simulations was developed first in this work by using the DP method. By systematically comparing the DP-predicted lattice constants, stable phase, vacancy and self-interstitial formation energies, surface energies, elastic constants and generalised stacking fault energy curves with the corresponding DFT results, we validated that the developed DP model of Sc enables these property-predictions with a reasonable DFT accuracy. Moreover, our DP-based MD simulations shown that the rare -earth Sc can transform from the alpha-HCP to the beta-BCC structure at 1622 K and melt at 1710 K, quite close to the experimental values for the alpha- beta phase transition temperature (1609 K) and the melting-point (1814 K) of Sc. Rising temperature can improve the diffusivity of Sc atoms and the self-diffusion coefficient at the melting-point is 5.7 x 10 -12 m 2 /s, which is on the same order of magnitude as other HCP metals. The results could be used for understanding the fundamental properties of rare -earth metal Sc and as a basis for further developing the Sc-containing binary or multinary DP models.
关键词	Deep potential Molecular dynamics simulations First-principles calculations Rare-earth metal Sc Phase transformation
资助者	National Key Research and Development Program of China ; Guangxi Science and Technology Program ; Chinese Academy of Sciences - Institute of Metal Research ; National Natural Science Foundation of China ; Major Project of Science and Technology of Gansu Province ; Western Light Talent Culture Project
DOI	10.1016/j.commatsci.2024.113072
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2017YFA0700704] ; Guangxi Science and Technology Program[GUI- KEAA22068084] ; Chinese Academy of Sciences - Institute of Metal Research[IMR-FWHT-202304-1012] ; National Natural Science Foundation of China[12204210] ; Major Project of Science and Technology of Gansu Province[22ZD6GA008] ; Western Light Talent Culture Project
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001241952100001
出版者	ELSEVIER
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/186953
专题	中国科学院金属研究所
通讯作者	Xue, Hong-Tao; Yang, Yan-Hong
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Superalloys Div, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Nanjing Univ Sci & Technol, Herbert Gleiter Inst Nanosci, Sch Mat Sci & Engn, Nanjing 210094, Peoples R China
推荐引用方式 GB/T 7714	Xue, Hong-Tao,Li, Juan,Chang, Zhen,et al. Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium[J]. COMPUTATIONAL MATERIALS SCIENCE,2024,242:8.
APA	Xue, Hong-Tao.,Li, Juan.,Chang, Zhen.,Yang, Yan-Hong.,Tang, Fu-Ling.,...&Li, Jun-Chen.(2024).Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium.COMPUTATIONAL MATERIALS SCIENCE,242,8.
MLA	Xue, Hong-Tao,et al."Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium".COMPUTATIONAL MATERIALS SCIENCE 242(2024):8.