Title of article
Effect of carbon vacancies on thermodynamic properties of TiC–ZrC mixed carbides
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 ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
5
From page
87
To page
91
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
Journal title
Calphad
Serial Year
2014
Journal title
Calphad
Record number
1816628
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