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 2022/5-188
Project Type: SNIC Medium Compute
Principal Investigator: Ivan Petrov <>
Affiliation: Linköpings universitet
Duration: 2022-05-30 – 2023-06-01
Classification: 10304


Machine-learning-pontentials trained upon ab initio molecular dynamics datasets are used to carry out molecular dynamics simulations of diffusion in bulk and on surfaces, nucleation, interaction with environmental gases, phase segregation, phase transitions, mechanical behavior of defect free and defective crystals, and electronic properties of ceramics and intermetallics. All theoretical preditions are subject to experimental validation. We are recruiting a new PhD student who will start during summer to work on the proposed projects. Using SNIC resources (acknowledged), during 2020-present we published 16 papers (+2 in review), 1 PhD Dissertation and 1 Master Thesis 1. D. Smirnova, ... 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. Johnson, M Oden et al. Strength, transformation toughening, and fracture dynamics of rocksalt-structure Ti1–xAlxN (0 ≤ x ≤ 0.75) alloys Physical Review Materials 4, 033605 (2020) 3. AB Mei, ... I Petrov, JE Greene, DG 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, ..., DG Sangiovanni, et al. Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface Nanoscale 12, 19470 (2020) 5. V Gervilla, M. Zarshenas, DG Sangiovanni, et al. Anomalous versus normal room-temperature diffusion of metal adatoms on graphene The Journal of Physical Chemistry Letters 11, 8930 (2020) 6. A Kakanakova, ... DG Sangiovanni, et al. MOCVD of AlN on epitaxial graphene at extreme temperatures CrystEngComm 23, 385 (2021) 7. M Mikula, ..., I Petrov, ..., M Oden, ... DG 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. Tasnadi, M. Oden, 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, ..., D.G. Sangiovanni, K. Sarakinos Room-temperature diffusion of metal clusters on graphene Physical Chemistry Chemical Physics 23, 13087 (2021) 10. D.G. Sangiovanni, ..., K.S. Vecchio Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration Materials & Design 209, 109932 (2021) 11. H. Levämäki, F. Tasnadi, D.G. Sangiovanni, L. Johnson, et al. Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods NPJ Computational Materials 8, 17 (2022) 12. N. Koutná, ..., P. Mayrhofer, D.G. Sangiovanni Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN Acta Materialia 229, 117809 (2022) 13. O Dippo, D.G. Sangiovanni, ..., K Vecchio Color and pseudogap tunability in multicomponent carbonitrides Materials & Design 217, 110600 (2022) 14. J Buchinger, N Koutna, ... P Mayrhofer Heavy-element-alloying for toughness enhancement of hard nitrides on the example Ti-W-N Acta Materialia 231, 117897 (2022) 15. Z Gao, ..., N Koutná, ... P Mayrhofer Ab initio supported development of TiN/MoN thin films with improved hardness and toughness Acta Materialia 231, 117871 (2022) 16. T Fiantok, ... N Koutná, ... M Mikula Structure evolution and mechanical properties of ternary Zr-Al-B2 sputtered thin films Journal of Vacuum Science & Technology A 40, 033414 (2022) 17. DG Sangiovanni, A Kraych, M Mrovec, J Salamania, M Oden, F Tasnadi, IA Abrikosov Descriptors for mechanical strength and slip-induced crack-blunting in refractory ceramics (submitted) 18. D.G. Sangiovanni, R. Faccio, et al. Discovering atomistic pathways for surface reactions of trimethylindium metal-organic precursor with top- and zero-layer graphene (submitted) 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”