Quantum molecular dynamics simulations of point defects diffusion in TiN bulk
Title: Quantum molecular dynamics simulations of point defects diffusion in TiN bulk
SNIC Project: SNIC 2013/1-37
Project Type: SNAC Medium
Principal Investigator: Davide Sangiovanni <davsan@ifm.liu.se>
Affiliation: Linköping University
Duration: 2013-10-17 – 2014-11-01
Classification: 10304
Keywords:

Abstract

We perform quantum molecular dynamics simulations with the VASP code to study atomistic processes related to point defects diffusion in TiN bulk. TiN, one of the most studied hard coating material, serves as a model system to understand phenomena which determine microstructure evolution due to mass transport, and ultimately the physical properties of transition metal nitride hard and wear resistant coatings.