Molecular dynamics simulations of mass transport and phase transitions in ceramic and intermetallic systems

SNIC 2018/3-121


SNAC Medium

Principal Investigator:

Ivan Petrov


Linköpings universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics



We perform DFT-based ab initio molecular dynamics simulations (AIMD) and classical molecular dynamics simulations to study bulk and surface diffusion, nucleation, interaction with environmental gases, phase segregation, phase transitions, and electronic properties of ceramic and intermetallic systems. Non-equilibrium (accelerated) AIMD simulations (using a method that we have implemented in VASP) are used to retrieve the rate of rare events. Using SNIC resources, during last year we have published 7 papers in peer-reviewed journals. SNIC resources have been acknowledged. Other 5 manuscripts are under consideration for publication: one in New Journal of Physics, three in Acta Materialia, and one in Applied Surface Science 1. D. Edstrom, D.G. Sangiovanni, L. Hultman, V. Chirita, I. Petrov, J.E. Greene 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 2. M. Mikula, D.G. Sangiovanni, et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition Journal of Applied Physics 121, 155304 (2017) 3. M. Mikula, M. Truchlý, D.G. Sangiovanni, et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries Journal of Vacuum Science & Technology A 35, 060602 (2017) 4. D. Gambino, D.G. Sangiovanni, et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN Physical Review B 96, 104306 (2017) 5. Q. Zheng, A.B. Mei, M. Tuteja, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene Phonon and electron contributions to the thermal conductivity of VNx epitaxial layers Physical Review Materials 1, 065002 (2017) 6. D. Edström, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene, V. Chirita Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144, 376 (2018) 7. D.G. Sangiovanni, A.B. Mei, D. Edström, L. Hultman, V. Chirita, I. Petrov, J.E. Greene Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands Physical Review B 97, 035406 (2018)