Density functional theory study of Ni/Ni3Al interface alloying with Re and Ru

被引：40

作者：

Wang, Cong ^{[1
]}

Wang, Chong-Yu ^{[1
,2
]}

机构：

[1] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

SURFACE SCIENCE | 2008年 / 602卷 / 14期

关键词：

density functional calculations; alloys; metal-metal interfaces;

D O I：

10.1016/j.susc.2008.06.017

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The optimal geometries and mechanical properties of (0 0 1) Ni/Ni3Al interface alloying with Re and Ru are studied using density functional theory. By placing alloying elements on cleavage or slip interface planes, brittle cleavage and generalized stacking fault energies are calculated for (0 0 1) interface. Simulated results indicate that the preferred slip direction is < 1 1 0 > in (0 0 1) plane. Re and Ru atoms preferred to substitute AI site of gamma' phase. Both of doping Re and Ru enhance the coherent strength of interface, and additions of Re are more effective in strengthening interface compared with Ru. Based on the criteria for ductile behavior, our results show that Re and Ru are good candidates for improving ductility of gamma/gamma' superalloy. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：2604 / 2609

页数：6

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