MD simulations of growth and microstructure evolution of transition metal nitride thin films
Abstract
We study thin film growth on TiN(001), TiN(111), VN(001), and VN(111) surfaces via classical and DFT-based MD simulations. The aim is to clarify the effects of N2 partial pressures, growth temperatures, and precursors ratios and energies on the thin film growth modes. In particular, we intend to probe the effects of deposition parameters on competitive growth.
Possibly, we will investigate the grain boundary configurations in TM nitride polycrystals.
In parallel, we intend to study the initial nucleation stages of spinodal decomposition in TiAlN and ZrAlN systems.
Concerning growth, and stability of TM nitride phases, using the resources provided by SNIC and NSC (acknowledged in all articles), during this year we had five publications in peer-reviewed journals, and submitted another paper:
1) PHYSICAL REVIEW B 91, 054101 (2015)
Dynamic and structural stability of cubic vanadium nitride
A. B. Mei et al.
2) 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 et al.
Physical Review B 91 (2015) 054301-054317
3) 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
4) Ti adatom diffusion on TiN(001): ab initio and classical molecular dynamics simulations.
D.G. Sangiovanni et al.
Surface Science 627 (2014) 34-41
5) Ti and N adatom descent pathways to the terrace from atop two-dimensional TiN/TiN(001) islands.
D. Edström et al.
Thin Solid Films 558 (2014) 37-46
6) The dynamics of TiNx (x = 1 - 3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands.
D. Edström et al.
(Submitted)
