منابع مشابه
Structure, metal-insulator transitions, and magnetic properties of FeO at high pressures
The high-pressure behavior of rocksalt-structured FeO has been investigated using the LDA + U method, a first-principles computational technique that allows treatment of correlated electrons with strong localized repulsions. Within the local density approximation (LDA) FeO is predicted to be a metal, but with LDA + U, an insulating state is obtained at zero pressure. Electronic and magnetic beh...
متن کاملPossible polytypism in FeO at high pressures
Examination of X-ray diffraction intensities for FeO collected in situ at high pressure and high temperature reveals that the atomic arrangements of FeO in the hexagonal structure are not the same as those in the simple NiAs-type structure (B8) where Fe takes the place of Ni. The observed diffraction intensity can be explained by adding an anti-B8 component (where Fe takes the place of As). Sub...
متن کاملInherent structure of a molten salt
We calculated the inherent structure of a model melt of zinc ~II! bromide over a wide range of densities. Stable, metastable, and unstable branches were obtained for the zero temperature pressure–volume isotherm of the inherent structure. The pressure–volume isotherm, the void distribution, and the structure factor were used to identify the spinodal, independent of any model equation of state. ...
متن کاملStructure of the Molten NaCl-MgCl2
where E0, F, n, aMn+ and aM are a standard decomposition potential, Faraday constant, an electron transfer number, and the activity of an ion M and a product M, respectively. We were interested in the reason of such a stabilization of multivalent cations. Molecular dynamics (MD) simulations give information about the microscopic structure in real space, while diffractional methods give us struc...
متن کاملMolten uranium dioxide structure and dynamics.
Uranium dioxide (UO2) is the major nuclear fuel component of fission power reactors. A key concern during severe accidents is the melting and leakage of radioactive UO2 as it corrodes through its zirconium cladding and steel containment. Yet, the very high temperatures (>3140 kelvin) and chemical reactivity of molten UO2 have prevented structural studies. In this work, we combine laser heating,...
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ژورنال
عنوان ژورنال: Transactions of the Iron and Steel Institute of Japan
سال: 1978
ISSN: 0021-1583,1881-1183
DOI: 10.2355/isijinternational1966.18.783