Author/Authors :
Vsevolod I. Razumovskiy، نويسنده , , V.I. and Ruban، نويسنده , , A.V. and Odqvist، نويسنده , , J. and Dilner، نويسنده , , D. and Korzhavyi، نويسنده , , P.A.، نويسنده ,
Abstract :
Thermodynamic properties of a TiZrC mixed carbide system are investigated by first-principles methods within density functional theory. Carbon vacancies are found to have a significant contribution to the thermodynamics of TiZrC mixed carbides. The temperature effect on the thermodynamic properties of the system is calculated taking into consideration the corresponding electronic and vibrational thermal excitations.
Keywords :
Ab initio calculation , Carbides , Thermodynamics , phase diagram , Metal and alloys
