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Influence of Oxygen Addition on the Structural and Elastic Properties of TiC Thin Films
Author(s) -
Marques Luís S. A.,
Fernandes Ana. C.,
Vaz Filipe,
Ramos Marta M. D.
Publication year - 2007
Publication title -
plasma processes and polymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 74
eISSN - 1612-8869
pISSN - 1612-8850
DOI - 10.1002/ppap.200730610
Subject(s) - pseudopotential , lattice constant , materials science , density functional theory , moduli , elastic modulus , lattice (music) , oxygen , bulk modulus , thermodynamics , condensed matter physics , computational chemistry , composite material , chemistry , physics , optics , quantum mechanics , diffraction , acoustics
We have studied the structural, electronic, and mechanical properties of TiC x O y , using first principles calculations based on the density functional theory and pseudopotential method, within the generalized gradient approximation for the exchange‐correlation functional. These calculations provide the lattice parameter, density of states, cohesive energy, elastic constants, and moduli as a function of carbon and oxygen content. The calculated values of lattice parameters and elastic moduli are generally in good agreement with experiments and compare well with other theoretical results.