Title:	MD simulations for growth of complex thin films
DNr:	SNIC 2014/1-178
Project Type:	SNIC Medium Compute
Principal Investigator:	Joe Greene <jegreene@uiuc.edu>
Affiliation:	Linköpings universitet
Duration:	2014-05-30 – 2014-11-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We study thin film growth on TiN(001) surfaces via classical MD simulations carried out at typical epitaxial growth temperatures. We intend to clarify how N2 partial pressure, growth temperatures, and gas precursors directions and kinetic energies affect the initial nucleation stages and the TiN thin film growth. We want to determine the primary adspecies responsible for mass transport on TiN(001) surfaces and islands, island morphological evolution, and island coalescence. The excellent agreement between CMD and QMD simulation predictions (we have recently published 2 papers in Surface Science), lends confidence that the model potential is accurate an can reveal important mechanisms which affect growth modes. The CMD simulations are corroborated by QMD simulation tests (VASP).