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Chemical Bonding Analysis in Ti1-x-yAlxTayN Solid Solutions

25 October 2019, Version 1
Working Paper
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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Version History

Oct 25, 2019 Version 1

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.10028600.v1
D O I: 10.26434/chemrxiv.10028600.v1 [opens in a new tab]

Author’s competing interest statement

no conflict of interest

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