Calculation of Electronic Structure of the K-Phase Cells which are Involved in Thermobarically Induced Epitaxial Growth of Diamond Crystals in High-Carbon Fe-Al-Alloys

Alexander Anatolievich Mekhed; Vladislav Andreevich Andrushenko

doi:10.4028/www.scientific.net/SSP.203-204.402

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HomeSolid State PhenomenaSolid State Phenomena Vols. 203-204Calculation of Electronic Structure of the K-Phase...

Calculation of Electronic Structure of the K-Phase Cells which are Involved in Thermobarically Induced Epitaxial Growth of Diamond Crystals in High-Carbon Fe-Al-Alloys

Abstract:

Modified unit cell of Fe₃AlC (K-phase) that can act as a substrate for a diamond growth was proposed. Spin-polarized calculations were performed to compare electronic structure of carbon atoms in K-phase substrate, diamond and graphite. Standard enthalpies of formation of different K-phase unit cells were calculated and compared with formation enthalpy of modified unit cell of K-phase.