Title:	MD simulations of growth and microstructure evolution of transition metal nitride thin films
DNr:	SNIC 2016/1-109
Project Type:	SNIC Medium Compute
Principal Investigator:	Joe Greene <jegreene@uiuc.edu>
Affiliation:	Linköpings universitet
Duration:	2016-03-01 – 2017-03-01
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. During last year we have published 7 and submitted other 3 papers to peer-reviewed journals: 1) Physical Review B 91 (2015) 054101 Dynamic and structural stability of cubic vanadium nitride A. B. Mei, O. Hellman, N. Wireklint, C. M. Schlepütz, D. G. Sangiovanni, B. Alling, A. Rockett, L. Hultman, I. Petrov, and J. E. Greene 2) 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 3) Physical Review B 92 (2015) 174301 (Editors' suggestion) Reflection thermal diffuse x-ray scattering for quantitative determination of phonon dispersion relations A. B. Mei, O. Hellman, C. M. Schlepütz, A. Rockett, T.-C. Chiang, L. Hultman, I. Petrov, and J. E. Greene 4) Physical Review B 91 (2015) 054301 Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials D. G. Sangiovanni, B. Alling, P. Steneteg, L. Hultman, and I. A. Abrikosov 5) 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 6) Thin Solid Films 589 (2015) 133 The dynamics of TiNx (x = 1 - 3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands. D. Edström, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene, V. Chirita 7) Physical Review B (2016) (accepted) 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 8) Anomalous temperature-dependent thermal conductivity in VN (submitted) A. B. Mei, O. Hellman, Q. Zheng, D. G. Sangiovanni, D. Cahill, A. Rockett, L. Hultman, I. Petrov, and J. E. Greene 9) Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth (submitted) D. Edstrom, D.G. Sangiovanni, L. Hultman, V. Chirita, I. Petrov, J.E. Greene 10) Ab initio molecular dynamics simulations of nitrogen/VN(001) surface reactions: N2 dissociative chemisorption, N adatom migration, and N2 desorption (submitted) D.G. Sangiovanni, A.B. Mei, L. Hultman, V. Chirita, I. Petrov, J.E. Greene