Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

25 October 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1-xAlxN and Ti1-x-y AlxTayN systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique.

Keywords

TiN-based solid solutions
density functional theory
crystal orbital Hamilton population (COHP) analysis

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