A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
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- 作者：Zhen Jiaoa ; b ; Chong Lic ; Yu Baic ; Ming-Jian Zhanga ; b ; Qi-Jun Liua ; b ; qijunliu@home.swjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Xu-Yu Linga ; b ; Yi Gonga ; b ; Fu-Sheng Liua ; b ; Zheng-Tang Liud
- 关键词：Intermetallic compounds ; Ab-initio calculations ; High pressure ; Electronic structure
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：280-286
- 全文大小：3082 K
文摘
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Structural parameters monotonically decrease with the increasing pressure.
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Pseudogaps near and above Fermi level for tetragonal NbAl3 and cubic Nb3Al appear.
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Elastic and mechanical properties of two compounds have been obtained.
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Two compounds show mechanical stability in the pressure from 0 to 100 GPa.