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
DNr: NAISS 2023/5-300
Project Type: NAISS Medium Compute
Principal Investigator: Ivan Petrov <>
Affiliation: Linköpings universitet
Duration: 2023-07-01 – 2024-07-01
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 have recruited a new PhD strudent (Shuyao Lin) and we are recruiting a new PhD student who will start during January 2024 to work on the proposed projects. Using SNIC resources (acknowledged), during 2021-present we published 15 papers (+6 in review) 1. 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) 2. 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 thin films Surface and Coatings Technology 405, 126723 (2021) 3. D.G. Sangiovanni, F. Tasnadi, T. Harrington, M. Oden, K.S. Vecchio, I.A. Abrikosov Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides Materials & Design 204, 109634 (2021) 4. M. Zarshenas, V. Gervilla, D.G. Sangiovanni, K. Sarakinos Room-temperature diffusion of metal clusters on graphene Physical Chemistry Chemical Physics 23, 13087 (2021) 5. D.G. Sangiovanni, W. Mellor, T. Harrington, K. Kaufmann, K.S. Vecchio Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration Materials & Design 209, 109932 (2021) 6. H. Levämäki, F. Tasnadi, D.G. Sangiovanni, L.J.S. Johnson, R. Armiento, I.A. Abrikosov Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods NPJ Computational Materials 8, 17 (2022) 7. N. Koutná, L. Löfler, D. Holec, Z. Chen, Z. Zhang, L. Hultman, P.H. Mayrhofer, D.G. Sangiovanni Atomistic mechanisms underlying plasticity and crack growth in ceramics: a case study of AlN/TiN Acta Materialia 229, 117809 (2022) 8. O.F. Dippo, D.G. Sangiovanni, E. Wenger, K.S. Vecchio Color and pseudogap tunability in multicomponent carbonitrides Materials & Design 217, 110600 (2022) 9. J. Salamania, D.G. Sangiovanni, A. Kraych, K.M. Calamba Kwick, I.C. Schramm, L.J.S. Johnson, R. Boyd, B. Bakhit, T.W. Hsu, M. Mrovec, L. Rogström, F. Tasnádi, I.A. Abrikosov, M. Odén Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations Materials & Design 224, 111327 (2022) 10. T. Fiantok, V. Šroba, N. Koutná, I. Vitalii, M. Truchlý, M. Vidiš, L. Satrapinsky, Š. Nagy, B. Grančič, P. Kúš, M. Mikula Structure evolution and mechanical properties of co-sputtered Zr-Al-B2 thin films Journal of Vacuum Science & Technology A 40, 033414 (2022) 11. H. Levämäki, F. Bock, D.G. Sangiovanni, L.J.S. Johnson, F. Tasnádi, R. Armiento, I.A. Abrikosov HADB: A materials-property database for hard-coating alloys Thin Solid Films 766, 139627 (2023) 12. J. Salamania, K.M. Calamba Kwick, D.G. Sangiovanni, F. Tasnádi, I.A. Abrikosov, L. Rogström, L.J.S. Johnson, M. Odén High-resolution STEM investigation of the role of dislocations during decomposition of Ti1–xAlxNy Scripta Materialia 229, 115366 (2023). 13. D.G. Sangiovanni, R. Faccio, G.K. Gueorguiev, A. Kakanakova-Georgieva Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface Physical Chemistry Chemical Physics 25, 829 (2023) 14. E. Ekström, S. Hurand, A. le Febvrier, A. Elsukova, P.O.Å. Persson, B. Paul, F. Eriksson, G. Sharma, O. Voznyy, D.G. Sangiovanni, G. Ramanath, P. Eklund Microstructure control and property switching in stress-free van der Waals epitaxial VO2 films on mica Materials & Design 229, 111864 (2023) 15. G. Ramanath, C. Rowe, G. Sharma, V. Venkataramani, J. Alauzun, R. Sundararaman, P. Keblinski, D.G. Sangiovanni, P. Eklund, H. Pedersen Engineering Inorganic Interfaces Using Molecular Nanolayers Applied Physics Letters (accepted, 2023) [Featured Article] 16. D.G. Sangiovanni, A. Kraych, M. Mrovec, J. Salamania, M. Oden, F. Tasnadi, I.A. Abrikosov Descriptors for slip-induced crack-blunting in refractory ceramics (2023) (under review) 17. O. Pshyk, X. Li, I. Petrov, D.G. Sangiovanni, J. Palisaitis, L. Hultman, G. Greczynski Discovery of Guinier-Preston zone hardening in refractory nitride ceramics (2023) (under review) 18. S. Kashiwaya, Y. Shi, J. Lu, D.G. Sangiovanni, M. Andersson, J. Rosen, L. Hultman Goldene: Free-standing Single-atom-thick Sheets of Gold (2023) (under review) 19. T. Fiantok, N. Koutná, D.G. Sangiovanni, M. Mikula First-principles design of ceramic transition metal diboride superlattices: candidates with improved fracture toughness (2023) (under review) 20. D.G. Sangiovanni, I. Petrov, K. Kaufman, K. Vecchio Valence electron concentration as key parameter to control the fracture resistance of refractory high-entropy carbides (2023) (under review) 21. S. Lin, L. Casillas-Trujillo, F. Tasnadi, I. Petrov, P.H. Mayrhofer, D.G. Sangiovanni, N. Koutná Strategy to train machine-learning potentials for large simulations of mechanical deformation: example of TiB2 ceramics (2023) (submitted)