Influence of oxygen addition on the structural and elastic properties of TiC th...

• Author(s): Marques, L. ; Fernandes, Ana C. ; Vaz, F. ; Ramos, Marta M. D.
• Date: 2007
• Persistent ID: http://hdl.handle.net/1822/6355
• Origin: RepositóriUM - Universidade do Minho
• Subject(s): Density functional theory (DFT); Titanium oxycarbid; Structure; Elastic constants; Thin films
• Document Type: Article
• Language: English

Description

We have studied the structural, electronic and mechanical properties of TiCxOy, 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.