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

被引：0
|
作者：
ZHOU HongBo
机构：
来源：
Science China(Physics,Mechanics & Astronomy) | 2011年 / Mechanics & Astronomy)2011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;
D O I：
暂无
中图分类号：
O481 [固体理论]; TL627 [];
学科分类号：
070205 ; 0805 ; 080502 ; 0809 ; 082701 ;
摘要：
First-principles calculations have been performed to investigate energetics and site preference of carbon (C) in a tungsten (W) 5(310)/[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.
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页码：2164 / 2169
页数：6
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