First-principles studies of Ni-Ta intermetallic compounds

被引：35
|
作者：
Zhou, Yi [2 ,3 ]
Wen, Bin [1 ]
Ma, Yunqing [2 ,3 ]
Melnik, Roderick [4 ,5 ]
Liu, Xingjun [2 ,3 ]
机构：
[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
[2] Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Peoples R China
[3] Xiamen Univ, Res Ctr Mat Design & Applicat, Xiamen 361005, Peoples R China
[4] Wilfrid Laurier Univ, Lab M2NeT, Waterloo, ON N2L 3C5, Canada
[5] Univ Jyvaskyla, MIT Dept, Jyvaskyla, Finland
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2012年 / 187卷
基金：
中国国家自然科学基金; 加拿大自然科学与工程研究理事会;
关键词：
Intermetallics; Miscellaneous; Crystal chemistry of intermetallics; Ab-initio calculations; CRYSTAL-STRUCTURE; ELASTIC-CONSTANTS; PHASE-STABILITY; BINARY-ALLOYS; NI3TA; SYSTEM; TEMPERATURE; NICKEL; TANI3;
D O I：
10.1016/j.jssc.2012.01.001
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The structural properties, heats of formation, elastic properties, and electronic structures of Ni-Ta intermetallic compounds are investigated in detail based on density functional theory. Our results indicate that all Ni-Ta intermetallic compounds calculated here are mechanically stable except for P21/m-Ni3Ta and hc-NiTa2. Furthermore, we found that Pmmn-Ni3Ta is the ground state stable phase of Ni3Ta polymorphs. The polycrystalline elastic modulus has been deduced by using the Voigt-Reuss-Hill approximation. All Ni-Ta intermetallic compounds in our study, except for NiTa, are ductile materials by corresponding G/K values and poisson's ratio. The calculated heats of formation demonstrated that Ni2Ta are thermodynamically unstable. Our results also indicated that all Ni-Ta intermetallic compounds analyzed here are conductors. The density of state demonstrated the structure stability increases with the Ta concentration. (C) 2012 Elsevier Inc. All rights reserved.
引用
收藏
页码：211 / 218
页数：8
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