Molecular dynamics simulations of mass transport and phase transitions in ceramic and intermetallic systems
Title: Molecular dynamics simulations of mass transport and phase transitions in ceramic and intermetallic systems
SNIC Project: SNIC 2020/14-20
Project Type: SNIC Small Storage
Principal Investigator: Ivan Petrov <>
Affiliation: Linköpings universitet
Duration: 2020-04-14 – 2021-04-01
Classification: 10304


This project is a continuation of SNIC2019-3-191 & -192 Ab initio and classical molecular dynamics simulations are used to study bulk and surface diffusion, nucleation, interaction with environmental gases, phase segregation, phase transitions, and electronic properties of ceramic and intermetallic systems. We study the effects of gas partial pressures and precursors energies on the growth modes of transition-metal nitride and carbide thin films. We combine experiments and lattice-dynamics to investigate the effects of vibrations on phase-stability, mechanical properties, and thermal conductivity of ceramics and intermetallics Using SNIC resources (acknowledged), during 2019-present we published 15 papers in peer-reviewed journals. 1. G.A. Almyras, D.G. Sangiovanni, K. Sarakinos Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system Materials 12, 215 (2019) 2. A. Ferrari, D.G. Sangiovanni, J. Rogal, R. Drautz First-principles characterization of reversible martensitic transformations Physical Review B 99, 094107 (2019) 3. A. Jamnig, D.G. Sangiovanni, G. Abadias, K. Sarakinos Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates Scientific Reports 9, 6640 (2019) 4. D.G. Sangiovanni Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides Thin Solid Films 688, 137297 (2019) 5. D. Edström, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene, V. Chirita TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy Thin Solid Films 688, 137380 (2019) 6. H. Kindlund, D.G. Sangiovanni, I. Petrov, J.E. Greene, L. Hultman A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films Thin Solid Films 688, 137479 (2019) 7. D.G. Sangiovanni, J. Klarbring, D. Smirnova, N.V. Skripnyak, D. Gambino, M. Mrovec, S.I. Simak, I.A. Abrikosov Superioniclike diffusion in an elemental crystal: bcc Titanium Physical Review Letters 123, 105501 (2019) 8. A.B. Mei, L. Miao, ... , D.G. Sangiovanni, L.F.J. Piper, D.G. Schlom Adsorption-controlled growth and properties of epitaxial SnO films Physical Review Materials 3, 105202 (2019) 9. D. Edström, D.G. Sangiovanni, L. Landälv, P. Eklund, J.E. Greene, I. Petrov, L. Hultman, V. Chirita Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides Journal of Vacuum Science & Technology A 37, 061508 (2019) 10. A. Ferrari, A. Paulsen et al. Discovery of new stable and high-temperature Ti-Ta-X shape memory alloys from first principles calculations Physical Review Materials 3, 103605 (2019) 11. A. Ferrari, M. Schröder, et al. Phase transitions in titanium with an analytic bond-order potential Modelling and Simulation in Materials Science and Engineering 27, 085008 (2019) 12. A. Ferrari, P.M. Kadletz, et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape-memory alloys Shape Memory and Superelasticity 5, 6 (2019) 13. D. Smirnova, S. Starikov, G. Diaz Leines, Y. Liang, N. Wang, M.N. Popov, I.A. Abrikosov, D.G. Sangiovanni, R. Drautz, M. Mrovec Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior Physical Review Materials 4, 013605 (2020) 14. D.G. Sangiovanni, F. Tasnadi, L.J.S. Johnson, M. Oden, I.A. Abrikosov Strength, transformation toughening and fracture dynamics of rocksalt-structure Ti1–xAlxN (0 ≤ x ≤ 0.75) alloys Physical Review Materials 4, 033605 (2020) 15. A.B. Mei, H. Kindlund, E. Broitman, L. Hultman, I. Petrov, J.E. Greene, D.G. Sangiovanni Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies Acta Materialia (accepted) (2020)