Molecular dynamics simulations of transition metal nitrides mass transport and phase transitions

SNIC 2017/1-88


SNAC Medium

Principal Investigator:

Ivan Petrov


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Den kondenserade materiens fysik



We perform DFT-based ab initio and classical molecular dynamics simulations to study diffusion, nucleation, interaction with environmental gases, phase segregation and growth on transition metal (TM) nitride surfaces. Non-equilibrium (accelerated) ab initio MD simulations (using a method implemented in VASP, see publication (3) below) are used to investigate the effects of anharmonic potential energy landscapes on diffusion properties. The method is also used to quantify the differences between mass transport properties extrapolated to finite-temperatures by 0 Kelvin results (as done in Transition state theory) and those calculated directly at finite-temperatures (Molecular dynamics). 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