期刊
PHYSICAL REVIEW B
卷 80, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.212102
关键词
ab initio calculations; crystal defects; crystal structure; high-pressure solid-state phase transformations
资金
- Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-76RL01830]
- Department of Energy's Office of Biological and Environmental Research
The phase stabilities of Y2Ti2O7 and Y2Zr2O7 under high pressure were investigated by ab initio methods. Pyrochlore-structured Y2Ti2O7 and defect-fluorite Y2Zr2O7 exhibit different responses to high pressure. Both the defect-fluorite and defect-cotunnite structures are energetically more stable at high pressure in Y2Ti2O7, but comparison with experimental results suggest that only the transformation to the defect-fluorite structure is kinetically favored. For Y2Zr2O7, the defect-fluorite phase should undergo a structural transformation to the defect-cotunnite state under high pressure.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据