Abstract
This research paper reports the structural, electronic, elastic anisotropy, and thermodynamic characteristics of Molybdenum and Chromium Carbides (MoC and CrC) at zero and under high pressures. We consider both hexagonal tungsten carbide phase (WC) and rock-salt (NaCl) structures. Our investigation is performed using the first-principles pseudo-potential plane waves method. The fundamental ground state is the hexagonal (WC) phase for MoC and CrC compounds. MoC is relatively more ionic than CrC. The investigated materials are brittle in the WC phase and ductile in the RS phase for pressures below 30 GPa. MoC and CrC are hard materials and anisotropic in sound velocity. Phonon spectra are reported for both compounds in a WC and NaCl at zero-pressure and high pressures. Ideal stoichiometric WC crystals of MoC and CrC are predicted to be dynamically stable. The pressure and temperature dependence of various macroscopic thermodynamic parameters of MoC and CrC compounds are also discussed.
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