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• W2025794563 endingPage "322" @default.
• W2025794563 startingPage "309" @default.
• W2025794563 abstract "Using an effective potential that depends on the local coordination of the atoms, the energy landscape of the not-yet-synthesised compound Mg2OF2 was investigated. A combination of global and local optimisation methods was employed in the determination of four local minima with low energy values on the potential energy hypersurface. Subsequently, the energies of the corresponding configurations were recalculated using an ab initio method. In order to estimate the stability of these structures, the regions of the energy landscape close to these minima were investigated with the threshold-algorithm. Finally, the composition was varied from Mg3OF4 to Mg3O2F2; the resulting minimum configurations yield some information about the hypothetical phase diagram of this system. A phase separation of the ternary system Mg/O/F into the binary compounds MgO and MgF2 is very likely to occur. Combining all these results suggests that synthesis of the title compound will be a difficult task, even if the reaction can be controlled kinetically." @default.
• W2025794563 created "2016-06-24" @default.
• W2025794563 creator A5001233897 @default.
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• W2025794563 date "1998-07-01" @default.
• W2025794563 modified "2023-09-27" @default.
• W2025794563 title "Investigation of the energy landscape of Mg2OF2" @default.
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• W2025794563 doi "https://doi.org/10.1016/s0927-0256(98)00016-0" @default.
• W2025794563 hasPublicationYear "1998" @default.
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