First principles study of the diffusional phenomena across the clean and Re-doped γ-Ni/γ'-Ni_3Al interface of Ni-based single crystal superalloy  

作　　者：孙敏 王崇愚 

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：《Chinese Physics B》2016年第6期397-406,共10页中国物理B（英文版）

基　　金：Project supported by National Basic Research Program of China(Grant No.2011CB606402);the National Natural Science Foundation of China(Grant No.51071091)

摘　　要：Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ’ phases along the direction perpendicular to the interface.The diffusion mechanisms and the expressions of the diffusion coefficients are presented.The vacancy formation energies,the migration energies,and the activation energies for the diffusing Ni and Al atoms are estimated,and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3–7（002） layers.The local density-of-states profiles of atoms in each（002） layer in the γ and γ ’ phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ’ phases along the direction perpendicular to the interface.The diffusion mechanisms and the expressions of the diffusion coefficients are presented.The vacancy formation energies,the migration energies,and the activation energies for the diffusing Ni and Al atoms are estimated,and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3–7（002） layers.The local density-of-states profiles of atoms in each（002） layer in the γ and γ ’ phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.

关 键 词：diffusion INTERFACE Ni-based superalloy First-principles calculation 

分 类 号：O469[理学—凝聚态物理]