Ce screen: an energy-based structure screening automatic workflow
文献类型：期刊论文
| 作者 | Wang, Zongguo1; Yang, Xiaoyu1,2; Wang, Ligen3; Wang, Juan1,2; Zhang, Mingming1,2; Zhao, Xushan1; Ren, Jie1,2; Zeng, Zhi4,5 |
| 刊名 | Computational materials science
 |
| 出版日期 | 2018-02-15 |
| 卷号 | 143页码:55-62 |
| 关键词 | Cluster expansion High-throughput screening First principles calculation Matcloud |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2017.10.035 |
| 通讯作者 | Yang, xiaoyu(kxy@cnic.cn) |
| 英文摘要 | The high-throughput computational techniques coupled with the exponential growth of computational power can accelerate the simulation of material properties from first principles. cluster expansion is a method that calculates the effective cluster interactions from partial first principles total energies of different supercells, and then predicts energies of all the structures derived from the same parent lattice. however, using cluster expansion requires people to understand the principles of cluster expansion. in this paper, centering on the well known cluster expansion method, we developed an automatic workflow, namely, ce screen, within a high-throughput computational material framework, to facilitate the doping/solid solution calculation that involves high-throughput screening. the stable crystal structures can be found out much quicker in an automatic way using the ce screen. it also makes cluster expansion simple and easy to use whether you are familiar with this method or not. two doping calculations are investigated to evaluate the results from this workflow and credible results have been obtained by comparing with direct first principles calculations. (c) 2017 elsevier b.v. all rights reserved. |
| WOS关键词 | CLUSTER-EXPANSION ; ALLOYS ; SYSTEMS ; FCC |
| WOS研究方向 | Materials Science |
| WOS类目 | Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000424900000006 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374253 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Yang, Xiaoyu |
| 作者单位 | 1.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Gen Res Inst Nonferrous Met, Beijing 100088, Peoples R China 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 5.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Zongguo,Yang, Xiaoyu,Wang, Ligen,et al. Ce screen: an energy-based structure screening automatic workflow[J]. Computational materials science,2018,143:55-62. |
| APA | Wang, Zongguo.,Yang, Xiaoyu.,Wang, Ligen.,Wang, Juan.,Zhang, Mingming.,...&Zeng, Zhi.(2018).Ce screen: an energy-based structure screening automatic workflow.Computational materials science,143,55-62. |
| MLA | Wang, Zongguo,et al."Ce screen: an energy-based structure screening automatic workflow".Computational materials science 143(2018):55-62. |
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