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

摘要

Modified unit cell of Fe_3AlC (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.