第一性原理研究hcp钛中C，N和O的晶界偏聚
Grain boundary segregation of C, N and O in hcp titanium from first-principles
摘要：
轻金属的晶界偏聚是影响纳米钛合金热稳定性的一个可能机制。本文用第一性原理计算表明，C、N和O原子在α-Ti中的α 7大角度晶界上的独立偏聚在能量上是不利的。晶界界面附近和晶界处间隙元素的存在导致晶界宽度和比形成能的增加。
英文摘要：
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that independent segregation of C, N and O atoms at Σ7 high angle grain boundary in α-Ti is energetically unfavourable. The presence of interstitial elements near and at the grain boundary interface results in the increase of the grain boundary width and specific formation energy.
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