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A. A. Mekhed and V. A. Andryushchenko
«Modelling of Epitaxial Growth of Diamond Crystals in High-Carbon Fe–Al Alloys»
PACS numbers: 71.15.Mb, 71.15.Nc, 71.20.Be, 81.05.uj, 81.05.Zx, 81.10.Aj, 82.60.Cx
Standard enthalpies of formation of different K-phase unit cells are calculated and compared with formation enthalpy of modified unit cell of K-phase. Spin-polarized calculations are performed to compare electronic structure of carbon atoms in K-phase substrate, diamond, and graphite. An assumption is made on the epitaxial growth of the diamond crystals during the thermobaric treatment of high-carbon Fe–Al alloys.