First-principles study of carbon effects in a tungsten grain boundary: site preference, segregation and strengthening

被引：36

作者：

Zhou HongBo

Jin Shuo ^{[1
]}

Zhang Ying

Lu GuangHong

机构：

[1] Beijing Univ Aeronaut & Astronaut, Dept Phys, Beijing 100191, Peoples R China

来源：

SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2011年 / 54卷 / 12期

基金：

中国国家自然科学基金;

关键词：

tungsten grain boundary; carbon; segregation; first-principles; SOLUTE SEGREGATION; BLISTER FORMATION; LOW-ENERGY; HIGH-FLUX; HYDROGEN; W(110); IRRADIATION; RELEASE; SURFACE; PLASMA;

D O I：

10.1007/s11433-011-4495-6

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations have been performed to investigate energetics and site preference of carbon (C) in a tungsten (W) I 5(310) pound/[001] grain boundary (GB). We calculate the solution energies of the C atom in the GB, which show that the interstitial C is energetically favored over the substitutional C. The segregation energy is calculated to be -3.95 eV for the energetically favorable GB interstitial site, indicating that C energetically prefers to segregate into the W GB. Based on the Rice-Wang model, our total energy calculations show that C has a significant beneficial effect on the W GB cohesion.

引用

页码：2164 / 2169

页数：6

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