Effect of Rare Earths on Electronic Structure of (110) Twin Martensite Boundary for Ni2MnGa Alloy
来源期刊：JOURNAL OF RARE EARTHS2006年增刊第2期
论文作者：Wang Jiannong Fei Yanqiong Wan Jianfeng
Key words：twin boundary; electronic structure; Ni-Mn-Ga alloy; rare earths;
Abstract: 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.
Wang Jiannong1，Fei Yanqiong2，Wan Jianfeng1
(1.School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200030, China;
2.Research Institute of Robotics, Shanghai Jiao Tong University, Shanghai 200030, China)
Abstract: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.
Key words:twin boundary; electronic structure; Ni-Mn-Ga alloy; rare earths;
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