Journal
PHYSICAL REVIEW B
Volume 80, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.212102
Keywords
ab initio calculations; crystal defects; crystal structure; high-pressure solid-state phase transformations
Funding
- 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
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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.
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