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

页码：211 / 218

页数：8

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