Structural stability and magnetism of metastable Ni-Pt intermetallic compounds studied by ab initio calculation

被引：8

作者：

Che XingLai ^{[1
]}

Li JiaHao ^{[1
]}

Dai Ye ^{[1
]}

Liu BaiXin ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China

来源：

SCIENCE IN CHINA SERIES E-TECHNOLOGICAL SCIENCES | 2009年 / 52卷 / 09期

基金：

中国国家自然科学基金;

关键词：

ab initio study; magnetism; metastable phases; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ALLOYS; SYSTEMS; SOLIDS; METALS; BCC; CO;

D O I：

10.1007/s11431-009-0167-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The self-consistent electronic structure calculations were carried out with the accurate frozen-core full-potential projector augmented-wave method on 13 Ni-Pt intermetallic compounds of simple crystalline structures, i.e. A15, D0(19), D0(3) and L1(2) Ni3Pt and NiPt3, and alpha-NiAs, B1, B2, L2 (a) , and L1(0) NiPt. The calculations reveal that the L1(2) Ni3Pt, L1(0) NiPt and L1(2) NiPt3 are energetically more stable than their respective competitive structures, indicating that the three structures may be formed in some appropriate conditions. The obtained results match well with the experimental observation or other theory predictions. It is found that there is hybridization between Ni 3d and Pt 5d states, which may significantly affect the structural stability and magnetism of metastable Ni-Pt intermetallic compounds.

引用

页码：2681 / 2687

页数：7

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