The interaction of oxygen vacancies with grain boundaries in monoclinic HfO2

被引：183
作者：
McKenna, Keith [1 ]
Shluger, Alexander
机构：
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
来源：
APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 22期
基金：
英国工程与自然科学研究理事会;
关键词：
density functional theory; diffusion; grain boundaries; hafnium compounds; segregation; vacancies (crystal); TOTAL-ENERGY CALCULATIONS; DISLOCATIONS;
D O I：
10.1063/1.3271184
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The diffusion and segregation of oxygen vacancies near a grain boundary in m-HfO2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion similar to 0.7 eV, have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.
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