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Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx

文献类型：期刊论文

作者Peng Q(彭庆); Yuan XZ(袁晓泽); Zhao S(赵帅); Zhou, Yuwei; Wen, Xiaodong; Chen, Xiaojia
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2023-06-25
卷号226页码:112260
ISSN号0927-0256
关键词Crystal structure prediction First -principles calculations Mg-Bi-Sb alloy Active learning strategy Unitcell modeling
DOI10.1016/j.commatsci.2023.112260
英文摘要Given a concentration, the determination of atomic configuration of a compound is very challenging, although it is the base and prerequisite for the investigation of the properties. Taken the Mg-Bi-Sb alloy system as an example, we have investigated the crystal structure of the Mg3Bi2-xSbx(0 < x < 2) using the revised LAsou method with an active learning strategy. We have explicitly examined the atomistic configurations with three unit-cell sizes (10, 40, and 90 atoms). Referring to the conventional method, our method reduces the computational demand by several order of magnitude. Structural analysis including bond-order parameter, disorder parameter, short-range order parameter, and radial distribution function, revealed that the 90-atom unit cells allowed for more diverse and random Sb distribution in the structure than the 10-atom and 40-atom cell simulations. The XRD spectral analysis confirms that the predicted structures agree well with experiment. Through an illustrative case study of Mg-Bi-Sb system, our work has demonstrated a route to determine the atomic configurations with the information of formula combined with first-principles calculations, which might benefit the atomistic unit-cell modelling of compounds and alloys in computational materials science.
分类号Q3
WOS研究方向Materials Science, Multidisciplinary
语种英语
WOS记录号WOS:001009496600001
资助机构Shenzhen Science and Technology Program [KQTD20200820113045081] ; National Natural Science Foundation of China [12272378, 12378272, 21972157, 21703272, E1Z1011001] ; National Key R&D Program of China [2022YFA1604103] ; National Science Fund for Distinguished Young Scholars of China [22225206] ; CAS Project for Young Scien-tists in Basic Research [YSBR-005] ; Key Research Program of Frontier Sciences CAS [ZDBS-LY-7007] ; Major Research plan of the National Natural Science Foundation of China [92045303] ; Science and Technology Plan Project of Inner Mongolia Autonomous Region of China [2021GG0309] ; Synfuels China, Co. Ltd ; Institute of Coal Chemistry (CAS) ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; [21972160]
其他责任者Peng, Q ; Chen, XJ (corresponding author), Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China. ; Wen, XD (corresponding author), Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China.
源URL[http://dspace.imech.ac.cn/handle/311007/92414]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.{Zhou Yuwei, Wen Xiaodong} Synfuels China Technol Co Ltd Natl Energy Ctr Coal Clean Fuels Beijing 101400 Peoples R China
2.{Peng Qing, Chen Xiao-jia} Harbin Inst Technol Sch Sci Shenzhen 518055 Peoples R China
3.{Peng Qing, Yuan Xiaoze, Zhao Shuai} Chinese Acad Sci Inst Mech State Key Lab Nonlinear Mech Beijing 100190 Peoples R China
4.{Peng Qing} Univ Chinese Acad Sci Sch Engn Sci Beijing 100049 Peoples R China
5.{Zhao Shuai} Univ Sci & Technol China Dept Modern Mech Hefei 230026 Anhui Peoples R China
6.{Zhou Yuwei, Wen Xiaodong} Chinese Acad Sci Inst Coal Chem State Key Lab Coal Convers Taiyuan 030001 Peoples R China
推荐引用方式
GB/T 7714		 Peng Q,Yuan XZ,Zhao S,et al. Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,226:112260.
APA 彭庆,袁晓泽,赵帅,Zhou, Yuwei,Wen, Xiaodong,&Chen, Xiaojia.(2023).Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx.COMPUTATIONAL MATERIALS SCIENCE,226,112260.
MLA 彭庆,et al."Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx".COMPUTATIONAL MATERIALS SCIENCE 226(2023):112260.

入库方式： OAI收割

来源：力学研究所

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