Quantum molecular dynamics simulations of adatoms on TiN(001) surfaces
Title: Quantum molecular dynamics simulations of adatoms on TiN(001) surfaces
SNIC Project: SNIC 2014/1-58
Project Type: SNAC Medium
Principal Investigator: Ivan Petrov <ivape@ifm.liu.se>
Affiliation: Linköpings universitet
Duration: 2014-03-01 – 2015-03-01
Classification: 10304
Homepage: https://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We perform quantum molecular dynamics simulations with the VASP code to study picosecond scale atomistic processes related to adatom diffusion, cluster nucleation and growth on TiN(001) and TiN(111) surfaces. TiN, one of the most studied hard coating material, serves as a model system to understand surface phenomena which determine growth modes --- and ultimately microstructure and physical properties --- of widely applied hard and wear resistant coatings such as transition metal nitride alloys. Using the resources provided by NSC, during this year we published one paper: "Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces" D.G. Sangiovanni et al. Surface Science 624 (2014) 25-31, and we submitted a manuscript: "Ti adatom diffusion on TiN(001): ab initio and classical molecular dynamics simulations". In both we acknowledge SNIC and NSC for providing the computational resources.