Fe掺杂对Ni-Mn-Ti全d族Heusler合金马氏体相变和磁性能影响的研究  

Effects of Fe doping on Martensitic Transformation and magnetic properties of Ni-Mn-Ti All-d-metal Heusler Alloy

作　　者：金淼 白静 徐佳鑫 姜鑫珺 章羽 刘新 赵骧 左良 Jin Miao;Bai Jing;Xu Jia-Xin;Jiang Xin-Jun;Zhang Yu;Liu Xin;Zhao Xiang;Zuo Liang(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)

机构地区：[1]东北大学材料科学与工程学院,材料各向异性与织构教育部重点实验室,沈阳110819 [2]东北大学秦皇岛分校资源与材料学院,河北省电介质与电解质功能材料重点实验室,秦皇岛066004

出　　处：《物理学报》2023年第4期214-222,共9页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:No.51771044);中央高校基本科研业务费专项资金(批准号:No.N2223025);河北省电介质与电解质功能材料重点实验室绩效补贴基金(批准号:No.22567627H)资助的课题。

摘　　要：Ni-Mn-Ti基全d族Heusler合金因具有良好的力学性能和弹热效应而成为金属功能材料领域的研究热点,然而此类合金具有临界应力和滞后较大的问题限制了其实际应用.有研究学者发现Ni-Mn基合金掺杂Fe不仅可以降低相变滞后,还可以大幅提高合金力学性能.鉴于此,本文采用第一性原理计算系统地研究了Fe掺杂对Ni_(50-x)Mn_(37.5)Ti_(12.5)Fe_(x)(x=3.125,6.25,9.375)全d族Heusler合金的相稳定性、马氏体相变和磁性能的影响.结果表明随着Fe掺杂量的增多,奥氏体的晶格常数逐渐减小;相稳定性随着Fe掺杂量的增加而逐渐降低,但在不同成分下,马氏体始终比奥氏体更稳定,表明合金可以发生马氏体相变.合金的奥氏体相为铁磁性,磁矩主要由Mn原子提供,而马氏体相由于正常占位的Mn(MnMn)原子与占据Ti位的富余Mn(MnTi)原子的磁矩反平行排列而表现为反铁磁性.Fe取代Ni使Ni_(50-x)Mn_(37.5)Ti_(12.5)Fe_(x)合金系奥氏体和马氏体之间的能量差△E、电子浓度e/a和电子密度n都呈现减小趋势,表明合金的马氏体相变温度随着Fe原子掺杂量的增多而下降.本文旨在为新型Ni-Mn-Ti-Fe合金的成分设计和性能优化提供指导.Ni-Mn-Ti-based all-d-metal Heusler alloys have become a hot research topic in the field of metal functional materials due to their excellent mechanical properties and elastocaloric effect.However,the relatively large critical stress and transition hysteresis limit its practical applications.Some researchers have found that doping Fe in Ni-Mn-based alloys can not only reduce hysteresis,but also greatly improve the mechanical properties of alloys.Based on this,the effects of Fe doping on phase stability,martensitic transformation and magnetic properties of Ni_(50-x)Mn_(37.5)Ti_(12.5)Fe_(x)(x=3.125,6.25,9.375) Heusler alloys are systematically studied by first principles calculation.The corresponding magnetic states of the austenite and martensite of the alloy systems are determined according to the results of the formation energy.The variations of the lattice constants and the phase stability of the austenite and martensite with the increase of Fe content in the alloy systems are revealed,and the associated mechanism is elucidated.The atomic and total magnetic moments of the austenite and martensite in the Ni_(50-x)Mn_(37.5)Ti_(12.5)Fe_(x)(x=3.125,6.25,9.375) systems are calculated.Based on the results of electronic structure,the essential reasons for the magnetic state changes of the alloys are further explained.In the Ni_(50-x)Mn_(37.5)Ti_(12.5)Fe_(x)alloy system,the lattice constant of austenite decreases gradually with the increase of Fe doping amount.The stability of austenite phase and martensite phase decrease with the increase of Fe doping amount.Under the different compositions,the formation energy of martensite is always lower than that of austenite,indicating that the alloy can undergo martensite transformation.The energy difference △E,electron concentration e/a and density of electrons n of the alloy show a decreasing trend,indicating that the driving force of martensitic transformation decreases,and the corresponding martensitic transformation temperature decreases with the increase of Fe atom doping

关 键 词：Ni-Mn-Ti-Fe合金 第一性原理计算 马氏体相变 磁性能 

分 类 号：TG113[金属学及工艺—物理冶金]