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 <ivape@ifm.liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2023-07-01 – 2024-07-01 |
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 (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
https://doi.org/10.48550/arXiv.2203.00622 (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
https://doi.org/10.21203/rs.3.rs-2807259/v2 (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)