Ab initio study of the properties of Ti1-x-ySixAlyN solid solution

• Author(s): Marques, L. ; Carvalho, S. ; Vaz, F. ; Ramos, Marta M. D. ; Rebouta, L.
• Date: 2009
• Persistent ID: http://hdl.handle.net/1822/9795
• Origin: RepositóriUM - Universidade do Minho
• Subject(s): Titanium aluminum silicon nitride; Hard coatings; Magnetron sputtering; Density functional theory
• Document Type: Article
• Language: English

Description

We have studied the electronic, structural, and elastic properties of Ti1-x-ySixAlyN metastable phase, using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, density of states, cohesive energy, formation energy and elastic constants, when Si and Al atoms replace Ti in the TiN lattice. The calculated values of lattice parameters and elastic constants are generally in good agreement with experiments and compare well with other theoretical results. We show that the trend followed by cohesive energy, formation energy, elastic constants is related to the electronic properties and bonding characteristics of these compounds.