High-pressure phase stability, mechanical properties and bonding characteristics of Ti4GeC3 compound

•The phase stability of bulk form Ti4GeC3 compound is systematic studied.•The transition from the brittle to ductile state of Ti4GeC3 occurs at about 60 GPa.•The Debye temperatures of Ti4GeC3 compound are predicted theoretically.•Ti4GeC3 is predicted to be excellent mechanical, ceramic and elastic isotropic material.

Using first-principles calculation, we have studied the influence of pressure on the phase stability, elastic, mechanical properties and bonding characteristics of bulk form ternary-layered carbide Ti4GeC3 compound. Present results indicate that the thermodynamic stability and elastic stability can be maintained up to the pressure of 500 GPa for the bulk Ti4GeC3. The transition from the brittle to ductile phase occurs at about 60 GPa. It is predicted that Ti4GeC3 possesses good thermal conductivity due to a relative high Debye temperature (731.6 K). Moreover, a metallic bonding character is found in Ti4GeC3 compound by analysis of electronic structures. Our results show that this compound is a material with excellent mechanical, ceramic and elastic isotropic properties for future applications.

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