Theoretical investigation of V2xFe2(1-x)Zr and ScxY1-xFe2(0 < x < 1) quasi-binary alloy: Stable structures, mechanical and electronical properties
作者:Jiang, YL (Jiang, Yong-Lin)[ 1 ] ; Chen, YZ (Chen, Yu-Zhu)[ 3,4 ] ; Wang, H (Wang, Hui)[ 3,4 ] ; Yang, XB (Yang, Xiao-Bao)[ 1,2 ]
PHYSICS LETTERS A
卷: 384 期: 26
文献号: 126658
DOI: 10.1016/j.physleta.2020.126658
出版年: SEP 18 2020
文献类型:Article
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摘要
Combining experimental XRD phase analysis and melting-annealing temperature with the high-through first-principles calculation, the structural stability, mechanical strength and electronic properties of V-Fe-Zr and Sc-Fe-Y quasi-binary alloys have been systematically investigated. The calculation of formation enthalpy and the free energy show that VxFe2(1-x)Zr alloy has a completely ordered solid solution at low temperature, while ScxY1-xFe2 alloy needs to be annealed at a high temperature up to 700 degrees C to reach disordered fusion state. The bond energy model can accurately predict the total energy and bulk modulus of the target alloy structure at each substitution concentration, whose numerical differences per atom between the calculated results and predicted ones by bond energy model (BEM) are less than 1 meV and 0.2 GPa, respectively. The elastic modulus obtained by fitting within Birch-Murnaghan equation and calculating from elastic constants has good consistency. (c) 2020 Elsevier B.V. All rights reserved.
关键词
作者关键词:Quasi-binary alloy; Structural stability; Phase transition; Mechanical properties; First-principles calculations
KeyWords Plus:LAVES-PHASE; HYDROGEN STORAGE; 1ST PRINCIPLES; TOTAL-ENERGY; ZR; HF; LOCALIZATION; SUBSTITUTION; LATTICE; TA
作者信息
通讯作者地址:
South China University of Technology South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China.
通讯作者地址: Yang, XB (corresponding author)
显示更多South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China.
地址:
显示更多[ 1 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China
显示更多[ 2 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China
显示更多[ 3 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China
显示更多[ 4 ] South China Univ Technol, Guangdong Prov Key Lab Adv Energy Storage Mat, Guangzhou 510641, Peoples R China
电子邮件地址:scxbyang@scut.edu.cn
基金资助致谢
基金资助机构显示详情授权号
MOST Scientific Project
2018YFB1502101
National Natural Science Foundation of China (NSFC)
U1601212
Guangdong Provincial Key Laboratory of Advanced Energy Storage Materials, South China University of Technology, Guangzhou, China
School of Materials Science and Engineering, South China University of Technology, Guangzhou, China
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出版商
ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Physics
Web of Science 类别:Physics, Multidisciplinary