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 2021/5-184
Project Type: SNIC Medium Compute
Principal Investigator: Ivan Petrov <>
Affiliation: Linköpings universitet
Duration: 2021-04-01 – 2022-04-01
Classification: 10304


This project is a continuation of 2020-5-185 (which inherited both 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. We also investigate lattice transformations induced by strain and/or stress in ceramics and metallic systems. Using SNIC resources (acknowledged), during 2020-present we published 8 papers (+2 under review) in peer-reviewed journals, one PhD Dissertation and one Master Thesis Publications 1. 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) 2. 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) 3. 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 192, 78 (2020) 4. A. Kakanakova-Georgieva, G.K. Gueorguiev, D.G. Sangiovanni, N. Suwannaharn, I.G. Ivanov, I. Cora, B. Pécz, G. Nicotra, F. Giannazzo Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface Nanoscale 12, 19470 (2020) 5. V. Gervilla, M. Zarshenas, D.G. Sangiovanni, K. Sarakinos Anomalous versus normal room-temperature diffusion of metal adatoms on graphene The Journal of Physical Chemistry Letters 11, 8930 (2020) 6. A. Kakanakova-Georgieva, I.G. Ivanov, N. Suwannaharn, C.-W. Hsu, I. Cora, B. Pécz, F. Giannazzo, D.G. Sangiovanni, G.K. Gueorguiev MOCVD of AlN on epitaxial graphene at extreme temperatures CrystEngComm 23, 385 (2021) 7. M. Mikula, S. Uzon, T. Hudec, B. Grančič, M. Truchlý, T. Roch, P. Švec Jr., L. Satrapinskyy, M. Čaplovičová, G. Greczynski, I. Petrov, M. Oden, P. Kúš, D.G. Sangiovanni Thermally induced structural evolution and age-hardening of polycrystalline V1–xMoxN (x≈0.4) thin films Surface and Coatings Technology 405, 126723 (2021) 8. D.G. Sangiovanni, F. Tasnádi, T. Harrington, M. Odén, K.S. Vecchio, I.A. Abrikosov Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides Materials & Design 204 (2021) 109634 9. M. Zarshenas, V. Gervilla, D.G. Sangiovanni, K. Sarakinos Room-temperature diffusion of metal clusters on graphene (2021) 10. D.G. Sangiovanni, W. Mellor, T. Harrington, K. Kaufmann, K.S. Vecchio Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration arXiv:2102.02455v2 (2021) Theses 1. December, 2020. Victor Gervilla Palomar, PhD Dissertation, LiU: “Metal film growth on weakly interacting substrates: multiscale modelling” 2. November, 2020. Gabriel Ryden, Master Thesis, LiU: “Ab initio lattice dynamics and anharmonic effects in refractory rock-salt structure TaN ceramic”