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First‐principles study on the structural, phonon, and thermodynamic properties of the ternary carbides in Ti–Al–C system
Author(s) -
Chen Yang,
Chu Maoyou,
Wang Lijun,
Bao Xinhua,
Lin Yang,
Shen Jianyun
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201127020
Subject(s) - phonon , ternary operation , thermodynamics , thermal expansion , materials science , heat capacity , carbide , gibbs free energy , max phases , density of states , condensed matter physics , metallurgy , physics , computer science , programming language
The structural, phonon, and thermodynamic properties of the ternary carbides Ti 2 AlC, Ti 3 AlC, and Ti 3 AlC 2 in the Ti–Al–C system are investigated by using first‐principles calculations in this paper. Phonon dispersion curves and partial density of states have been investigated and revealed the different Ti–C bond characteristics between Ti 3 AlC and the two other compounds. The Gibbs energy, entropy, heat capacity, and thermal expansion coefficient of the three compounds are predicted by means of the quasi‐harmonic approximation. Furthermore, the thermal electronic contribution has been included in the thermodynamic properties. The obtained results of this study are in good agreement with the available experimental data.