IHEP OpenIR
A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
Jiao, Zhen1,2; Li C(李崇)3; Bai Y(白羽)3; Li, Chong3; Bai, Yu3; Zhang, Ming-Jian1,2; Liu, Qi-Jun1,2; Ling, Xu-Yu1,2; Gong, Yi1,2; Liu, Fu-Sheng1,2; Liu, Zheng-Tang4
2017
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume126Pages:280-286
Corresponding AuthorLiu, Qi-Jun(qijunliu@home.swjtu.edu.cn)
AbstractThe 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.
KeywordIntermetallic compounds Ab-initio calculations High pressure Electronic structure
DOI10.1016/j.commatsci.2016.10.002
WOS KeywordAB-INITIO ; THERMODYNAMIC PROPERTIES ; SUPERCONDUCTING WIRES ; NANOCRYSTALLINE NBAL3 ; MECHANICAL-PROPERTIES ; INDUCED AMORPHIZATION ; ELECTRONIC-PROPERTIES ; STRUCTURAL STABILITY ; NANOSTRUCTURED NBAL3 ; STRAIN DEPENDENCE
Indexed BySCI ; EI ; SCOPUS
Language英语
Funding ProjectSRTP[151307] ; Graduate Innovative Experimental Practice Program of SWJTU[YC201511101] ; fund of the State Key Laboratory of Solidification Processing in NWPU[SKLSP201511] ; Fundamental Research Fund for the Central Universities, China[2682014ZT31] ; National Natural Science Foundation of China[11547311] ; National Natural Science Foundation of China[51402244] ; 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]
Funding OrganizationNational 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
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000389089900033
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/281964
Collection中国科学院高能物理研究所
Affiliation1.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Key Lab Adv Technol Mat, Minist Educ China, Chengdu 610031, Peoples R China;
2.Southwest Jiaotong Univ, Bond & Band Engn Grp, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Chengdu 610031, Sichuan, Peoples R China;
3.Univ Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;
4.Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
Recommended Citation
GB/T 7714
Jiao, Zhen,Li C,Bai Y,et al. A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,126:280-286.
APA Jiao, Zhen.,李崇.,白羽.,Li, Chong.,Bai, Yu.,...&Liu, Zheng-Tang.(2017).A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure.COMPUTATIONAL MATERIALS SCIENCE,126,280-286.
MLA Jiao, Zhen,et al."A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure".COMPUTATIONAL MATERIALS SCIENCE 126(2017):280-286.
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