First-principles based atomistic modeling of phase stability in PMN–xPT
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چکیده
منابع مشابه
Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations
First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12–Ni3Fe compound has the largest negative formation en...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2011
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/23/43/435902