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 2021/5-184 |
Project Type: |
SNIC Medium Compute |
Principal Investigator: |
Ivan Petrov <ivape@ifm.liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2021-04-01 – 2022-04-01 |
Classification: |
10304 |
Keywords: |
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Abstract
This project is a continuation of 2020-5-185 (which inherited both SNIC2019-3-191 & -192)
Ab initio and classical molecular dynamics simulations are used to study bulk and surface diffusion, nucleation, interaction with environmental gases, phase segregation, phase transitions, and electronic properties of ceramic and intermetallic systems. We study the effects of gas partial pressures and precursors energies on the growth modes of transition-metal nitride and carbide thin films. We combine experiments and lattice-dynamics to investigate the effects of vibrations on phase-stability, mechanical properties, and thermal conductivity of ceramics and intermetallics. We also investigate lattice transformations induced by strain and/or stress in ceramics and metallic systems.
Using SNIC resources (acknowledged), during 2020-present we published 8 papers (+2 under review) in peer-reviewed journals, one PhD Dissertation and one Master Thesis
Publications
1. D. Smirnova, S. Starikov, G. Diaz Leines, Y. Liang, N. Wang, M.N. Popov, I.A. Abrikosov, 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.J.S. Johnson, M. Oden, I.A. Abrikosov
Strength, transformation toughening, and fracture dynamics of rocksalt-structure Ti1–xAlxN (0 ≤ x ≤ 0.75) alloys
Physical Review Materials 4, 033605 (2020)
3. A.B. Mei, H. Kindlund, E. Broitman, L. Hultman, I. Petrov, J.E. Greene, D.G. 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-Georgieva, G.K. Gueorguiev, D.G. Sangiovanni, N. Suwannaharn, I.G. Ivanov, I. Cora, B. Pécz, G. Nicotra, F. Giannazzo
Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface
Nanoscale 12, 19470 (2020)
5. V. Gervilla, M. Zarshenas, D.G. Sangiovanni, K. Sarakinos
Anomalous versus normal room-temperature diffusion of metal adatoms on graphene
The Journal of Physical Chemistry Letters 11, 8930 (2020)
6. 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)
7. 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 (x≈0.4) thin films
Surface and Coatings Technology 405, 126723 (2021)
8. D.G. Sangiovanni, F. Tasnádi, T. Harrington, M. Odén, 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, V. Gervilla, D.G. Sangiovanni, K. Sarakinos
Room-temperature diffusion of metal clusters on graphene
https://assets.researchsquare.com/files/rs-128543/v1_stamped.pdf (2021)
10. D.G. Sangiovanni, W. Mellor, T. Harrington, K. Kaufmann, K.S. Vecchio
Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration
arXiv:2102.02455v2 (2021)
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”