Title:	Molecular dynamics simulations of transition metal nitrides mass transport and phase transitions
DNr:	SNIC 2016/1-108
Project Type:	SNIC Medium Compute
Principal Investigator:	Ivan Petrov <ivape@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2016-03-01 – 2017-03-01
Classification:	10304
Homepage:	https://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We perform DFT-based ab initio and classical molecular dynamics simulations to study diffusion, nucleation, interaction with environmental gases, phase segregation and growth on transition metal (TM) nitride surfaces. Using the resources provided by SNIC, during the year we published 3 papers in peer-reviewed journals, and submitted other two ms related to TM nitride surface and bulk dynamics: 1) Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics D.G. Sangiovanni et al. Physical Review B (2016), (accepted) 2) The dynamics of TiNx (x = 1 - 3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands. D. Edström et al. Thin Solid Films 589 (2015), 133 3) N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces D.G. Sangiovanni et al Surface Science 649 (2016), 72 4) Ab initio molecular dynamics simulations of nitrogen/VN(001) surface reactions: N2 dissociative chemisorption, N adatom migration, and N2 desorption D.G. Sangiovanni et al (submitted) 5) Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth D. Edström et al. (submitted)