Electronic structures,magnetic properties,and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM(TM=Fe,Ni,Cu)

作     者：Yong Li Peng Xu Xiaoming Zhang Guodong Liu Enke Liu Lingwei Li 李勇;徐鹏;张小明;刘国栋;刘恩克;李领伟

作者机构：Institute of Advanced Magnetic MaterialsSchool of Materials and Environmental EngineeringHangzhou Dianzi UniversityHangzhou 310012China Key Laboratory of Electromagnetic Processing of Materials(Ministry of Education)Northeastern UniversityShenyang 110819China School of Materials Science and EngineeringHebei University of TechnologyTianjin 300130China Institute of PhysicsChinese Academy of SciencesBeijing 100190China Songshan Lake Materials LaboratoryDongguan 523808China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第8期

页      面：407-412页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：the Natural Science Foundation of Zhejiang Province,China(Grant No.LQ19E010006) the National Natural Science Foundation of China(Grant Nos.51671048 and 91963123) the Ten Thousand Talents Plan of Zhejiang Province,China(Grant No.2018R52003) the Fundamental Research Funds for the Provincial University of Zhejiang Province,China(Grant No.GK199900X022) 

主　　题：all-d-metal Heusler-like alloys electronic structures magnetic properties martensitic transformation 

摘      要：The electronic structures,magnetic properties,and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM(TM=Fe,Ni,Cu)were investigated by the first-principles calculations based on density-functional *** results indicate that all three alloys are stabilized in the ferromagnetic L21-type *** total magnetic moments mainly come from Mn and Fe atoms for Cd2MnFe,whereas,only from Mn atoms for Cd2MnNi and *** magnetic moment at equilibrium lattice constant of Cd2MnFe(6.36μB)is obviously larger than that of Cd2MnNi(3.95μB)and Cd2MnCu(3.82μB).The large negative energy differences(ΔE)between martensite and austenite in Cd2MnFe and Cd2MnNi under tetragonal distortion and different uniform strains indicate the possible occurrence of ferromagnetic martensitic transformation(FMMT).The minimum total energies in martensitic phase are located with the c/a ratios of 1.41 and 1.33 for Cd2MnFe and Cd2MnNi,*** total moments in martensitic state still maintain large values compared with those in cubic *** study is useful to find the new all-d-metal Heusler alloys with FMMT.