The all-d-metal Ni-Mn-Ti Heusler alloy has giant elastocaloric effect and excellent mechanical properties,which is different from the conventional Ni-Mn-based Heusler alloys.In this work,the preferred site occupation,phase stability,martensitic transformation,magnetic properties,and electronic structure of the B-doped Ni2Mn1.5Ti0.5 alloys are systematically investi-gated by the first-principles calculations.The results show that B atoms preferentially occupy the octahedral interstitial.The doped B atoms tend to exist in the(Ni2Mn1.5Ti0.5)1-xBx(x=0.03,0.06,0.09)alloy in the form of aggregation distribution,and the martensitic transformation temperature decreases with the increase in the B content.For octahedral interstitial doping,the toughness and plasticity of the(Ni2Mn1.5Ti0.5)1-xBx alloys decrease,but the strength and rigidity are greatly enhanced.This is because a small part of the d-d hybridization in ternary Ni-Mn-Ti alloy is replaced by the p-d hybridization in Ni-Mn-Ti-B alloy.

Chenchen Xiong;Jing Bai;Yansong Li;Jianglong Gu;Xinzeng Liang;Ziqi Guan;Yudong Zhang;Claude Esling;Xiang Zhao;Liang Zuo

Key Laboratory for Anisotropy and Texture of Materials,Northeastern University,Shenyang 110819,China;School of Resources and Materials,Northeastern University at Qinhuangdao,Qinhuangdao 066004,China;Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,Qinhuangdao 066004,China;State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China;Laboratoire d'étude des Microstructures et de Mécanique des Matériaux,UMR 7239,LEM3,CNRS,University of Lorraine,57045 Metz,France

金属学报（英文版）

[1]Chenchen Xiong;Jing Bai;Yansong Li;Jianglong Gu;Xinzeng Liang;Ziqi Guan;Yudong Zhang;Claude Esling;Xiang Zhao;Liang Zuo-.First-Principles Investigation on Phase Stability,Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy)[J].金属学报（英文版）,2022(07):1175-1183

elastocaloric,Ni2Mn1

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