Studying the phase transition, thermal expansion, and heat capacity of technetium mononitride by first-principles calculations

Using first-principles density functional theory calculations combined with the quasi-harmonic Debye model in which the phononic effects are considered, the dependences of thermal expansion coefficient, constant-volume heat capacity CV, and constant-pressure heat capacity CP of TcN with B3 phase on temperature up to 1600 K are successfully predicted at 0, 10, 20 and 35 GPa pressures, respectively.