Local electronic descriptors for solute-defect interactions in bcc refractory metals

Local electronic descriptors for solute-defect interactions in bcc refractory metals

Understanding the interactions between solute atoms and crystalline defects is essential for determining alloy properties. Here the authors use a linear regression model to propose a quantitative correlation between local electronic structure descriptors and the solute-defect interaction energies in...

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Autores principales: Yong-Jie Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi-Kui Liu, Xiaofeng Qian, Liang Qi
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2019
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Acceso en línea:https://doaj.org/article/cc59879a1efd461f80c76b7875985ad0
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spelling oai:doaj.org-article:cc59879a1efd461f80c76b7875985ad02021-12-02T17:02:10ZLocal electronic descriptors for solute-defect interactions in bcc refractory metals10.1038/s41467-019-12452-72041-1723https://doaj.org/article/cc59879a1efd461f80c76b7875985ad02019-10-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-12452-7https://doaj.org/toc/2041-1723Understanding the interactions between solute atoms and crystalline defects is essential for determining alloy properties. Here the authors use a linear regression model to propose a quantitative correlation between local electronic structure descriptors and the solute-defect interaction energies in bcc refractory alloys.Yong-Jie HuGe ZhaoBaiyu ZhangChaoming YangMingfei ZhangZi-Kui LiuXiaofeng QianLiang QiNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-11 (2019)
institution DOAJ
collection DOAJ
language EN
topic Science
Q
spellingShingle Science
Q
Yong-Jie Hu
Ge Zhao
Baiyu Zhang
Chaoming Yang
Mingfei Zhang
Zi-Kui Liu
Xiaofeng Qian
Liang Qi
Local electronic descriptors for solute-defect interactions in bcc refractory metals
description Understanding the interactions between solute atoms and crystalline defects is essential for determining alloy properties. Here the authors use a linear regression model to propose a quantitative correlation between local electronic structure descriptors and the solute-defect interaction energies in bcc refractory alloys.
format article
author Yong-Jie Hu
Ge Zhao
Baiyu Zhang
Chaoming Yang
Mingfei Zhang
Zi-Kui Liu
Xiaofeng Qian
Liang Qi
author_facet Yong-Jie Hu
Ge Zhao
Baiyu Zhang
Chaoming Yang
Mingfei Zhang
Zi-Kui Liu
Xiaofeng Qian
Liang Qi
author_sort Yong-Jie Hu
title Local electronic descriptors for solute-defect interactions in bcc refractory metals
title_short Local electronic descriptors for solute-defect interactions in bcc refractory metals
title_full Local electronic descriptors for solute-defect interactions in bcc refractory metals
title_fullStr Local electronic descriptors for solute-defect interactions in bcc refractory metals
title_full_unstemmed Local electronic descriptors for solute-defect interactions in bcc refractory metals
title_sort local electronic descriptors for solute-defect interactions in bcc refractory metals
publisher Nature Portfolio
publishDate 2019
url https://doaj.org/article/cc59879a1efd461f80c76b7875985ad0
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AT gezhao localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT baiyuzhang localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT chaomingyang localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT mingfeizhang localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT zikuiliu localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT xiaofengqian localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
AT liangqi localelectronicdescriptorsforsolutedefectinteractionsinbccrefractorymetals
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