Pressure-Induced Cubic to Monoclinic Phase Transformation in Erbium Sesquioxide Er2O3

Journal Article · Tue Sep 25 04:00:00 EDT 2007 · Inorg.Chem.46:6164,2007

DOI:https://doi.org/10.1021/ic070154g· OSTI ID:916984

Guo, Q X; Zhao, Y S; Jiang, C; Mao, W L; Wang, Z W; Zhang, J Z; Wang, Y J

Cubic Er{sub 2}O{sub 3} was compressed in a symmetric diamond anvil cell at room temperature and studied in situ using energy-dispersive X-ray diffraction. A transition to a monoclinic phase began at 9.9 GPa and was complete at 16.3 GPa and was accompanied by a {approx}9% volume decrease. The monoclinic phase was stable up to at least 30 GPa and could be quenched to ambient conditions. The normalized lattice parameter compression data for both phases were fit to linear equations, and the volume compression data were fit to third-order Birch-Murnaghan equations of state. The zero-pressure isothermal bulk moduli (B{sub 0}) and the first-pressure derivatives (B{sub 0'}) for the cubic and monoclinic phases were 200(6) GPa and 8.4 and also 202(2) GPa and 1.0, respectively. Ab initio density functional theory calculations were performed to determine optimized lattice parameters and atom positions for the cubic, monoclinic, and hexagonal phases of Er{sub 2}O{sub 3}. The calculated X-ray spectra and predicted transition pressure are in good qualitative agreement with the experimental results.

• Research Organization: Stanford Linear Accelerator Center (SLAC)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC02-76SF00515
• OSTI ID: 916984
• Report Number(s): SLAC-REPRINT-2007-192
• Journal Information: Inorg.Chem.46:6164,2007, Journal Name: Inorg.Chem.46:6164,2007 Journal Issue: 15 Vol. 46; ISSN 0020-1669; ISSN INOCAJ
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
EQUATIONS OF STATE
ERBIUM OXIDES
HEXAGONAL LATTICES
MONOCLINIC LATTICES
Other
OTHER
PRESSURE DEPENDENCE