Ab initio and classical molecular dynamics simulations of atomistic processes on transition metal nitride surfaces
Abstract
We perform DFT-based and classical molecular dynamics simulations with the VASP code to study adatom diffusion, cluster nucleation and growth on transition metal (TM) nitride surfaces.
Using the resources provided by SNIC and NSC (acknowledged in all articles), during this year we had four publications in peer-reviewed journals, and submitted another paper related to TM nitride surface and bulk dynamics:
1) 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
2) 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
3) Ti adatom diffusion on TiN(001): ab initio and classical molecular dynamics simulations.
D.G. Sangiovanni et al.
Surface Science 627 (2014) 34-41
4) 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
5) The dynamics of TiNx (x = 1 - 3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands.
D. Edström et al.
(Submitted)
