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: |
SNIC 2022/5-188 |
Project Type: |
SNIC Medium Compute |
Principal Investigator: |
Ivan Petrov <ivape@ifm.liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2022-05-30 – 2023-06-01 |
Classification: |
10304 |
Keywords: |
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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 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 https://doi.org/10.48550/arXiv.2203.00622 (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”