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
收藏
页码：2164 / 2169
页数：6
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