Effect of Rare Earths on Electronic Structure of (110) Twin Martensite Boundary for Ni_2MnGa Alloy

作     者：万见峰 费燕琼 王健农 

作者机构：School of Materials Science and EngineeringShanghai Jiao Tong University Research Institute of RoboticsShanghai Jiao Tong University 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：2006年第24卷第Z2期

页      面：372-375页

核心收录：

学科分类：0709[理学-地质学] 0819[工学-矿业工程] 08[工学] 0708[理学-地球物理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

基　　金：Project supported by the National Natural Science Foundation of China (50301011  50571066) and this grant is gratefully acknowledged 

主　　题：twin boundary electronic structure Ni-Mn-Ga alloy rare earths 

摘      要：The doping effect of rare earth elements (Tb and Sm) on the electronic structure of (110) martensitic twin boundary in Ni2MnGa alloys was investigated by using ab initio method within the DFT and the supercell implementation. The calculated results show that the atomic relaxation lowers the boundary energy and the segregation energy. Sm seems easier to segregate to the boundary and has a greater doping effect compared with Tb due to its lower segregation energy and bigger bonder order with neighboring atoms. Tb makes a greater contribution to the magnetic properties of the twin boundary than Sm.