A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure

doi:10.1016/j.commatsci.2016.10.002

	A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
	Liu, Fu-Sheng 3,4; Jiao, Zhen 3,4; Li C(李崇)2 ; Bai Y(白羽)2 ; Li, Chong2 ; Bai, Yu2 ; Zhang, Ming-Jian 3,4; Liu, Qi-Jun 3,4; Ling, Xu-Yu 3,4; Gong, Yi 3,4
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2017
卷号	126 页码:280-286
关键词	Intermetallic compounds Ab-initio calculations High pressure Electronic structure
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2016.10.002
通讯作者	Liu, Qi-Jun(qijunliu@home.swjtu.edu.cn)
英文摘要	The effects of pressure on the structural, electronic and mechanical properties of tetragonal NbAl3 and cubic Nb3Al have been investigated using first-principles density functional theory approach within the generalized gradient approximation. The calculated structural parameters of two compounds were in good agreement with previous theoretical and experimental data, which linearly decreased with the increasing pressure. The electronic properties of two compounds under pressure have been analyzed. The enhanced covalence under pressure was found due to the increased hybridization between Nb-4d and Al-3p states. The independent elastic constants and mechanical properties have been calculated under pressure. We found that the pressure had a very important influence on mechanical properties. Finally, the ductile/brittle character and mechanical stability of two compounds have been discussed. (C) 2016 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[51402244] ; National Natural Science Foundation of China[11547311] ; Fundamental Research Fund for the Central Universities, China[2682014ZT31] ; fund of the State Key Laboratory of Solidification Processing in NWPU[SKLSP201511] ; Graduate Innovative Experimental Practice Program of SWJTU[YC201511101] ; SRTP[151307]
WOS关键词	AB-INITIO ; THERMODYNAMIC PROPERTIES ; SUPERCONDUCTING WIRES ; NANOCRYSTALLINE NBAL3 ; MECHANICAL-PROPERTIES ; INDUCED AMORPHIZATION ; ELECTRONIC-PROPERTIES ; STRUCTURAL STABILITY ; NANOSTRUCTURED NBAL3 ; STRAIN DEPENDENCE
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000389089900033
资助机构	National Natural Science Foundation of China ; Fundamental Research Fund for the Central Universities, China ; fund of the State Key Laboratory of Solidification Processing in NWPU ; Graduate Innovative Experimental Practice Program of SWJTU ; SRTP
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/281964]
专题	中国科学院高能物理研究所
作者单位	1.Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China 2.Univ Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China; 3.Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Sichuan, Peoples R China; 4.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Peoples R China;
推荐引用方式 GB/T 7714	Liu, Fu-Sheng,Jiao, Zhen,Li C,et al. A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,126:280-286.
APA	Liu, Fu-Sheng.,Jiao, Zhen.,李崇.,白羽.,Li, Chong.,...&Liu, Zheng-Tang.(2017).A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure.COMPUTATIONAL MATERIALS SCIENCE,126,280-286.
MLA	Liu, Fu-Sheng,et al."A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure".COMPUTATIONAL MATERIALS SCIENCE 126(2017):280-286.