Structure stability and magnetic properties of Ni2XGa (X = Mn, Fe, Co) Ferromagnetic Shape Memory Alloys by DFT approach

被引：6

作者：

Bai, J. ^{[1
,2
]}

Raulot, J. M. ^{[1
]}

Esling, C. ^{[1
]}

Zhao, X. ^{[2
]}

Zuo, L. ^{[2
]}

机构：

[1] Univ Metz, CNRS, LETAM, FRE 3143, F-57045 Metz, France

[2] Northeastern Univ, Key Lab Anisotropy & Texture Mat MOE, Shenyang, Peoples R China

来源：

TEXTURE AND ANISOTROPY OF POLYCRYSTALS III | 2010年 / 160卷

关键词：

ferromagnetic shape memory alloys (FSMAs); DFT calculations; structure stability; magnetic properties; density of states (DOS); bonding behavior; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; MARTENSITIC-TRANSFORMATION; HEUSLER ALLOY; NI-GA; PHASE-TRANSFORMATIONS; SINGLE-CRYSTALS; NI2MNGA; PSEUDOPOTENTIALS;

D O I：

10.4028/www.scientific.net/SSP.160.69

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, we report some ab initio calculation results of three perfect stoichiometric alloy systems Ni2XGa (X = Mn, Fe, Co). The calculations have been performed on optimizing the crystal structures in both austenitic and martensitic phases, the electronic density of states (DOS), the magnetic properties and the difference of charge distributions on considering that Mn, Fe, Co are adjacent to each other within one period in the periodic table of elements, and they are all ferromagnetic. We have shown the impact of these magnetic elements on several properties of each alloy. Study on these three Heusler alloy systems is important in view of property prediction.

引用

页码：69 / +

页数：3

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