A comparative study of NbAl<sub>3</sub> and Nb<sub>3</sub>Al intermetallic compounds under pressure

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A comparative study of NbAl₃ and Nb₃Al intermetallic compounds under pressure

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作者：Zhen Jiao^a ; ^b ; Chong Li^c ; Yu Bai^c ; Ming-Jian Zhang^a ; ^b ; Qi-Jun Liu^a ; ^b ; ^{qijunliu@home.swjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Xu-Yu Ling^a ; ^b ; Yi Gong^a ; ^b ; Fu-Sheng Liu^a ; ^b ; Zheng-Tang Liu^d
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

class="label">•: Structural parameters monotonically decrease with the increasing pressure.
class="label">•: Pseudogaps near and above Fermi level for tetragonal NbAl₃ and cubic Nb₃Al appear.
class="label">•: Elastic and mechanical properties of two compounds have been obtained.
class="label">•: Two compounds show mechanical stability in the pressure from 0 to 100 GPa.

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