| Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx | |
Peng Q(彭庆); Yuan XZ(袁晓泽); Zhao S(赵帅) ; Zhou, Yuwei; Wen, Xiaodong; Chen, Xiaojia
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| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
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| 2023-06-25 | |
| Volume | 226Pages:112260 |
| ISSN | 0927-0256 |
| Abstract | 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. |
| Keyword | Crystal structure prediction First -principles calculations Mg-Bi-Sb alloy Active learning strategy Unitcell modeling |
| DOI | 10.1016/j.commatsci.2023.112260 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001009496600001 |
| WOS Research Area | Materials Science, Multidisciplinary |
| Funding Organization | 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] |
| Classification | Q3 |
| Ranking | 1 |
| Contributor | 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. |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/92414 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.{Peng Qing, Chen Xiao-jia} Harbin Inst Technol Sch Sci Shenzhen 518055 Peoples R China 2.{Peng Qing, Yuan Xiaoze, Zhao Shuai} Chinese Acad Sci Inst Mech State Key Lab Nonlinear Mech Beijing 100190 Peoples R China 3.{Peng Qing} Univ Chinese Acad Sci Sch Engn Sci Beijing 100049 Peoples R China 4.{Zhao Shuai} Univ Sci & Technol China Dept Modern Mech Hefei 230026 Anhui Peoples R China 5.{Zhou Yuwei, Wen Xiaodong} Chinese Acad Sci Inst Coal Chem State Key Lab Coal Convers Taiyuan 030001 Peoples R China 6.{Zhou Yuwei, Wen Xiaodong} Synfuels China Technol Co Ltd Natl Energy Ctr Coal Clean Fuels Beijing 101400 Peoples R China |
| Recommended Citation 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.Rp_Au: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. |
| 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. |
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| Jp2023Fa068.pdf（3656KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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