The first-principles study on the doping effect of Re in Ni_3Al  

作　　者：Song Yu Chongyu Wang Tao Yu 

机构地区：[1]Central Iron and Steel Research Institute, Beijing 100081, China [2]Department of Physics, Tsinghua University, Beijing 100084, China

出　　处：《Progress in Natural Science:Materials International》2008年第7期861-866,共6页自然科学进展·国际材料（英文版）

摘　　要：Using first-principles density function for molecules method （DMol） and discrete variational method （DVM） based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.Using first-principles density function for molecules method (DMol) and discrete variational method (DVM) based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density diffierence and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.

关 键 词：The first-principles RE NI3AL 

分 类 号：O614.813[理学—无机化学] O641[理学—化学]