期刊
PHYSICAL REVIEW B
卷 80, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.184114
关键词
density functional theory; elastic moduli; high-pressure solid-state phase transformations; scandium compounds; X-ray diffraction; yttrium compounds
资金
- Office of Basic Energy Sciences of the U. S. Department of Energy [DE-FG02-97ER45656, DE-AC05-00OR22725, DE-AC02-10886, DE-AC02-06CH11357]
- NSF COMPRES [EAR01-35554]
- National Institutes of Health/National Institute of General Medical Sciences [DMR-0225180]
- W. M. Keck Foundation
ScPO4 and YPO4 with the tetragonal zircon-structure were studied at room temperature and pressures up to similar to 50 GPa. Pressure-induced phase transitions to the sheelite structure occur at 30 GPa for ScPO4 and 16.3 GPa for YPO4, respectively. In addition to the scheelite-type high-pressure phase, an intermediate phase with the monoclinic monazite-type structure formed during the phase transition process of YPO4. The high-pressure phases of ScPO4 and YPO4 are not quenchable on pressure release. The pressure dependence of the total energy of the different phases was calculated using density-functional method, and the results confirm the experimentally observed phase relations under pressure. Structural parameters and compressibility of each phase were determined by refinement of the x-ray diffraction patterns. The high-pressure phase of ScPO4 has a very large bulk modulus [376(8) GPa].
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