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 2021/23-245
Project Type: SNIC Small Storage
Principal Investigator: Ivan Petrov <>
Affiliation: Linköpings universitet
Duration: 2021-04-26 – 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 withenvironmental 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 descriptionof self-diffusion in molybdenum: A comparativetheoretical 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, andfracture 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 andtough mechanical response in single-crystal B1 VNxceramics via control of anion vacancies Acta Materialia192, 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 phenomenaruling deposition and intercalation of AlN at thegraphene/SiC interface Nanoscale 12, 19470 (2020) 5. V. Gervilla, M. Zarshenas, D.G. Sangiovanni, K.Sarakinos Anomalous versus normal room-temperaturediffusion 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 onepitaxial 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 andage-hardening of polycrystalline V1–xMoxN (x≈0.4) thinfilms Surface and Coatings Technology 405, 126723 (2021) 8. D.G. Sangiovanni, F. Tasnádi, T. Harrington, M. Odén,K.S. Vecchio, I.A. Abrikosov Temperature-dependentelastic 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 clusterson graphene (2021) 10. D.G. Sangiovanni, W. Mellor, T. Harrington, K.Kaufmann, K.S. Vecchio Enhancing plasticity inhigh-entropy refractory ceramics via tailoring valence electron concentration arXiv:2102.02455v2 (2021) Theses 1. December, 2020. Victor Gervilla Palomar, PhDDissertation, 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 inrefractory rock-salt structure TaN ceramics