Title:	MD simulations of growth and microstructure evolution of transition metal nitride thin films
DNr:	SNIC 2017/1-87
Project Type:	SNIC Medium Compute
Principal Investigator:	Joe Greene <jegreene@uiuc.edu>
Affiliation:	Linköpings universitet
Duration:	2017-03-01 – 2018-03-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/materialphysics/thinfilm/research/computational_materials_s/molecular-dynamics-resear/index.xml
Keywords:

Abstract

We study the effects of N2 partial pressures, growth temperatures, and precursors ratios and energies on the growth modes of TiN(001), TiN(111) and VN(001) thin films via classical and DFT-based ab initio molecular dynamics simulations. We probe the effects of deposition parameters on competitive growth and identify representative grain boundary configurations in TM nitride polycrystals. In parallel, we combine experiments and lattice-dynamics ab initio simulations to investigate the effects of anharmonicity on transition-metal nitride phase-stability, mechanical properties, and thermal conductivity. Using SNIC resources, during last year we have published 8 papers in peer-reviewed journals. SNIC resources have been acknowledged. 1) Acta Materialia 103 (2016) 823 Effects of phase stability, lattice ordering, and electron density on plastic deformation in cubic TiWN pseudobinary transition-metal nitride alloys D.G. Sangiovanni, L. Hultman, V. Chirita, I. Petrov, J.E. Greene 2) Surface Science 649 (2016) 72 N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces D.G. Sangiovanni, F. Tasnádi, L. Hultman, I. Petrov, J.E. Greene, V. Chirita 3) Physical Review B 93 (2016) 094305 Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics D.G. Sangiovanni, O. Hellman, B. Alling, I.A. Abvrikosov 4) Journal of Vacuum Science & Technology A 34 (2016) 041509 Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth D. Edstrom, D.G. Sangiovanni, L. Hultman, V. Chirita, I. Petrov, J.E. Greene 5) The Journal of Physical Chemistry C 120 (2016) 12503 Ab initio molecular dynamics simulations of nitrogen/VN(001) surface reactions: vacancy-catalyzed N2 dissociative chemisorption, N adatom migration, and N2 desorption D.G. Sangiovanni, A.B. Mei, L. Hultman, V. Chirita, I. Petrov, J.E. Greene 6) Journal of Materials Chemistry C 4 (2016) 7924 Growth, nanostructure, and optical properties of epitaxial VNx/MgO(001) (0.80 ≤ x ≤ 1.00) layers deposited by reactive magnetron sputtering A.B. Mei, M. Tuteja, D.G. Sangiovanni, R.T. Haasch, A. Rockett, L. Hultman, I. Petrov, J.E. Greene 7) Acta Materialia 121 (2016) 59 Toughness enhancement in highly NbN-alloyed Ti-Al-N hard coatings M. Mikula, D. Plašienka, D.G. Sangiovanni, M. Sahul, T. Roch, M. Truchlý, M. Gregor, L. Čaplovič, A. Plecenik, P. Kúš 8) Journal of Applied Physics 121 (2017) 025302 Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation D. Edstrom, D.G. Sangiovanni, L. Hultman, V. Chirita, I. Petrov, J.E. Greene