Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

2019-10-25T19:32:03Z (GMT) by Sergey Eremeev A. R. Shugurov
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.