期刊
PHYSICAL REVIEW B
卷 83, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.064105
关键词
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资金
- Defence Threat Reduction Agency [HDTRA1-07-1-0008]
- Nebraska Research Initiative
- Research Corporation
- US Department of Energy, Nuclear Energy Research Initiative [DE-FG07-07ID14893]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- Scientific User Facilities Division, US Department of Energy [CNMS2008-259]
- National Science Foundation
Phase diagrams of isoelectronic Eu1-xGdxO and Eu1-xGdxS quasibinary alloy systems are constructed using first-principles calculations combined with a standard cluster-expansion approach and Monte Carlo simulations. The oxide system has a wide miscibility gap on the Gd-rich side but forms ordered compounds on the Eu-rich side, exhibiting a deep asymmetric convex hull in the formation enthalpy diagram. The sulfide system has no stable compounds. The large difference in the formation enthalpies of the oxide and sulfide compounds is attributed to the contribution of local lattice relaxation, which is sensitive to the anion size. The solubility of Gd in both EuO and EuS is in the range of 10%-20% at room temperature and quickly increases at higher temperatures, indicating that highly doped disordered solid solutions can be produced without the precipitation of secondary phases. We also predict that rocksalt GdO can be stabilized under appropriate experimental conditions.
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