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	Approach and algorithm for generating appropriate doped structures for high-throughput materials screening
	Zhang, Mingming; Yang, Xiaoyu1
刊名	Computational materials science
	2018-07-01
卷号	150页码:381-389
关键词	Inequivalent doped structures High-throughput screening First principle simulations Matcloud
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.04.017
通讯作者	Yang, xiaoyu(kxy@cnic.cn)
英文摘要	As the extensive use of first-principles density functional theory (dft) simulations, using dft for high-throughput screening to predict the desirable doped structures that are physically stable with optimal properties becomes common. usually, the challenge of running doping calculation is how to obtain inequivalent doped structures as input for dft simulations to find the desirable doped structure(s). the current practice of substitutional doping is mainly based on experience to use one or more dopant atoms to replace target atoms to be substituted. using this manual approach to produce all inequivalent doped structures based on expertise is tedious, and the results are usually incomplete. to address this need, we propose a "doping-filtering" collaboratively working approach and develop associated high-throughput computational algorithms to obtain inequivalent doped structures for substitutional doping-based high-throughput screening effectively. a computational time benchmark matrix table of using this approach to obtain inequivalent doped structures for different doping concentrations is also given. the algorithm is integrated into a high-throughput computational material infrastructure named matcloud. it has been demonstrated in the study case of doping ni, co, ti and sc into zr2fe that the approach and algorithm are effective in reducing the computational time in obtaining inequivalent doped structures.
WOS关键词	REMOVAL ; ZR2FE
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000433221000048
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374230
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
推荐引用方式 GB/T 7714	Zhang, Mingming,Yang, Xiaoyu. Approach and algorithm for generating appropriate doped structures for high-throughput materials screening[J]. Computational materials science,2018,150:381-389.
APA	Zhang, Mingming,&Yang, Xiaoyu.(2018).Approach and algorithm for generating appropriate doped structures for high-throughput materials screening.Computational materials science,150,381-389.
MLA	Zhang, Mingming,et al."Approach and algorithm for generating appropriate doped structures for high-throughput materials screening".Computational materials science 150(2018):381-389.

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