Unraveling magnetic properties and martensitic transformation in Mn-rich Ni-Mn-Sn alloys:first-principles calculations and experiments

Yu Zhang ¹Jing Bai ²Ke-Liang Guo ³Jia-Xin Xu ¹Jiang-Long Gu ⁴Nicola Morley ⁵Qui-Zhi Gao ⁶Yu-Dong Zhang ⁷Claude Esling ⁷Xiang Zhao ³Liang Zuo³

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作者信息

1. Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education),School of Material Science and Engineering,Northeastern University,Shenyang 110819,China;Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,School of Resources and Materials,Northeastern University at Qinhuangdao,Qinhuangdao 066004,China
2. Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education),School of Material Science and Engineering,Northeastern University,Shenyang 110819,China;Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,School of Resources and Materials,Northeastern University at Qinhuangdao,Qinhuangdao 066004,China;Department of Material Science and Engineering,University of Sheffield,Sheffield S1 3JD,UK
3. Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education),School of Material Science and Engineering,Northeastern University,Shenyang 110819,China
4. State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China
5. Department of Material Science and Engineering,University of Sheffield,Sheffield S1 3JD,UK
6. Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,School of Resources and Materials,Northeastern University at Qinhuangdao,Qinhuangdao 066004,China
7. Laboratoire d'Étude des Microstructures Et de Mécanique des Matériaux,University of Lorraine,57045 Metz,France
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Abstract

We have investigated the phase stability,mag-netic properties,and martensitic transformation thermo-dynamics/kinetics of the Ni24-xMn18+x+ySn6-y(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(Eform-A)and Mn content(XMn):Eform-A=507.358XMn-274.126,as well as for the six-layer modulated(6M)martensite for-mation energy(Eform-6M)and Ni content(XNi):Eform-6M=-728.484XNi+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag6M=-15.905XMn+7.902 and MagNM=-14.781XMn+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of MnSn(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite(←→)6M(←→)NM transforma-tion sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for pre-dicting the phase stability and magnetic properties of Ni-Mn-Sn alloys.

Key words

Ni-Mn-Sn/First-principles calculations/Martensitic transformation/Magnetic property/Kinetics

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基金项目

National Natural Science Foundation of China(51771044)

Natural Science Foundation of Hebei Province(E2019501061)

Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei(22567627H)

Fundamental Research Funds for the Central Universities(N2223025)

2023 Hebei Provincial doctoral candidate Innovation Ability training funding project(CXZZBS2023165)

Programme of Introducing Talents of Discipline Innovation to Universities 2.0(BP0719037)

Shanxi Supercomputing Center of China()

China Scholarship Council(CSC)()

出版年

2024

稀有金属(英文版)

中国有色金属学会

稀有金属(英文版)

CSTPCDCSCDEI

影响因子：0.801

ISSN：1001-0521

参考文献量52

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