Dependence of the grain boundary energy on the alloy composition in the bcc iron-chromium alloy: A molecular dynamics study

被引：33

作者：

Shibuta, Yasushi ^{[1
]}

Takamoto, Shinya ^{[1
]}

Suzuki, Toshio ^{[1
]}

机构：

[1] Univ Tokyo, Dept Mat Engn, Bunkyo Ku, Tokyo 1138656, Japan

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 44卷 / 04期

基金：

日本学术振兴会;

关键词：

Molecular dynamics simulation; Grain boundary energy; Symmetric tilt boundary; Iron-chromium alloy; Finnis-Sinclair potential; FINNIS-SINCLAIR POTENTIALS; EMBEDDED-ATOM-METHOD; METALS; 1ST-PRINCIPLES; SEGREGATION; MULTILAYERS; DECOHESION; IMPURITIES; INTERFACE; NICKEL;

D O I：

10.1016/j.commatsci.2008.07.013

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Dependence of the grain boundary energy on the composition ratio in the bcc iron-chromium alloy was investigated by classical molecular dynamics simulation. Symmetric tilt boundaries with the alloy-alloy interface and alloy-iron interface were examined under various composition ratios. In all cases, large energy cusps were observed at the (1 1 2)Sigma 3 plane and small cusps were observed at the (2 2 1)279 plane. In the case of the alloy-alloy interface, the grain boundary energies decreased with increasing proportion of chromium. On the other hand, no correlation was observed between the grain boundary energies and alloy composition in the case of the alloy-iron interface. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1025 / 1029

页数：5

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