Title:	Molecular dynamics simulations of mass transport and phase transitions in ceramic and intermetallic systems
DNr:	NAISS 2024/5-376
Project Type:	NAISS Medium Compute
Principal Investigator:	Ivan Petrov <ivape@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-08-30 – 2025-09-01
Classification:	10304
Keywords:

Abstract

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 (Carlos Salazar), a new Master Student (Adrian Kjellen) and we are recruiting two new PhD students who will start during fall 2024 to work on the proposed projects. Using NAISS resources (acknowledged), during 2022-present we published 27 papers in high-quality journals including Science Advances (2023), Nature Communications (2023), npj Computational Materials (2024), Nature Synthesis (2024). The availability of NAISS resources has been fundamental for our publications. Below we attach only a list only for papers published in 2023-2024 (22 papers). The full list of publications and academic achievements can be found in the report. 1. 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) 2. 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). 3. 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) [Errata: 10.1039/D3CP90046K] 4. T. Leiner, N. Koutná, J. Janovec, M. Zelený, P.H. Mayrhofer, D. Holec On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing Vacuum 215, 112329 (2023) 5. 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, property switching in stress-free van der Waals epitaxial VO2 films on mica Materials & Design 229, 111864 (2023) 6. 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] 7. T. Fiantok, N. Koutná, D.G. Sangiovanni, M. Mikula Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations Scientific Reports 13, 12835 (2023) 8. O.V. Pshyk, X. Li, I. Petrov, D.G. Sangiovanni, J. Palisaitis, L. Hultman, G. Greczynski Discovery of Guinier-Preston zone hardening in refractory nitride ceramics Acta Materialia 255, 119105 (2023) 9. D.G. Sangiovanni, A. Kraych, M. Mrovec, J. Salamania, M. Odén, F. Tasnádi, I.A. Abrikosov Descriptor for slip-induced crack blunting in refractory ceramics Physical Review Materials 7, 103601 (2023) 10. D.G. Sangiovanni, K. Kaufmann, K. Vecchio Valence electron concentration as key parameter to control the fracture resistance of refractory high-entropy carbides Science Advances 9, eadi2960 (2023) 11. Z. Chen, Y. Huang, N. Koutná, Z. Gao, D.G. Sangiovanni, S. Fellner, G. Haberfehlner, S. Jin, P. Mayrhofer, G. Kothleitner, Z. Zhang Achieving excellent mechanical properties in ceramics through vacancy-mediated unit cell disturbances Nature Communications 14, 8387 (2023) 12. M. Vidiš, T. Fiantok, M. Gocník, P. Švec Jr., Š. Nagy, M. Truchlý, V. Izai, T. Roch, L. Satrapinskyy, V. Šroba, M. Meindlhumer, B. Grančič, P. Kúš, J. Keckes, M. Mikula Hardness and fracture toughness enhancement in transition metal diboride multilayer films with structural variations Materialia 34, 102070 (2024) 13. B. Schmid, N. Koutná, E. Ntemou, D. Primetzhofer, S. Kolozsvari, P. H. Mayrhofer Mechanical Properties of VC/ZrC and VC/HfC Superlattices Acta Materialia 270, 119852 (2024) 14. R. Janknecht, R. Hahn, N. Koutná, T. Wójcik, E. Ntemou, A. Kirnbauer, P. Polcik, S. Kolozsvári, D. Primetzhofer, P.H. Mayrhofer A Strategy to Enhance the B-Solubility and Mechanical Properties of Ti–B–N Thin Films Acta Materialia 271, 119858 (2024) 15. C. Hu, S. Lin, M. Podsednik, S. Mráz, T. Wójcik, A. Limbeck, N. Koutná, P. H. Mayrhofer Influence of co-sputtering AlB2 to TaB2 on stoichiometry of non-reactively sputtered boride thin films Materials Research Letters 12, 561 (2024) 16. M. Zarshenas, D.G. Sangiovanni, K. Sarakinos Diffusion and magnetization of metal adatoms on single-layer molybdenum disulfide at elevated temperatures Journal of Vacuum Science & Technology A 42, 023409 (2024) 17. J. Yue, Y. Liu, W. Ren, S. Lin, C. Shen, H. K. Singh, T. Cui, T. Tadano, H. Zhang Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X= P, As, Sb, Bi) Materials Today Physics 41, 101340 (2024) 18. T. Stasiak, S. Debnárová, S. Lin, N. Koutná, Z. Czigány, K. Balázsi, V. Buršíková, P. Vašina, P. Souček Synthesis and characterization of ceramic high entropy carbide thin films from the Cr-Hf-Mo-Ta-W refractory metal system Surface and Coatings Technology 485, 130839 (2024) 19. S. Lin, L. Casillas-Trujillo, F. Tasnádi, L. Hultman, P.H. Mayrhofer, D.G. Sangiovanni, N. Koutná Machine-learning potentials for nanoscale simulations of tensile deformation and fracture in ceramics npj Computational Materials 10, 67 (2024) 20. S. Kashiwaya, Y. Shi, J. Lu, D.G. Sangiovanni, G. Greczynski, M. Magnuson, M. Andersson, J. Rosen, L. Hultman Synthesis of goldene comprising single-atom layer gold Nature Synthesis (2024) https://doi.org/10.1038/s44160-024-00518-4 (2024) 21. N. Koutná, L. Hultman, P.H. Mayrhofer, D.G. Sangiovanni Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations Materials & Design 241, 112959 (2024) 22. D.G. Sangiovanni, C. Rowe, G. Sharma, M. Lane, P. Eklund, G. Ramanath, Strain hardening and toughening in metal/molecular nanolayer/metal nanosandwiches Applied Physics Letters (in press) (2024)