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Quantum-mechanical calculations of the difference of structural energies C14 and bcc phases C14 Fe and Mo and formation energy of ferromagnetic C14 Fe2Mo Laves phase

Journal of Physics: Conference Series. 2020. Vol. 1431. Article 012059.
Dmitry Vasilyev, Udovsky A.

The structural energies of iron and molybdenum in the BCC and C14 Laves phases in the Fe – Mo system, formation enthalpies and bulk elastic moduli are calculated for further use in the calculations of the BCC / BCC+C14Fe2Mo Laves phase boundary at low (room) temperatures.

Language: English
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Keywords: DFT ab initio calculations interphase boundariesDFT расчетыЭнтальпия образованияenthalpy of formationbulk modulus of elasticityобъемный модуль упругостифазовые границы
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