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 2020/5-185 |
Project Type: |
SNIC Medium Compute |
Principal Investigator: |
Ivan Petrov <ivape@ifm.liu.se> |
Affiliation: |
Linköpings universitet |
Duration: |
2020-04-01 – 2021-04-01 |
Classification: |
10304 |
Keywords: |
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Abstract
This project is a continuation of 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
Using SNIC resources (acknowledged), during 2019-present we published 15 papers in peer-reviewed journals.
1. G.A. Almyras, D.G. Sangiovanni, K. Sarakinos
Semi-empirical force-field model for the Ti1–xAlxN (0 ≤ x ≤ 1) system
Materials 12, 215 (2019)
2. A. Ferrari, D.G. Sangiovanni, J. Rogal, R. Drautz
First-principles characterization of reversible martensitic transformations
Physical Review B 99, 094107 (2019)
3. A. Jamnig, D.G. Sangiovanni, G. Abadias, K. Sarakinos
Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates
Scientific Reports 9, 6640 (2019)
4. D.G. Sangiovanni
Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides
Thin Solid Films 688, 137297 (2019)
5. D. Edström, D.G. Sangiovanni, L. Hultman, I. Petrov, J.E. Greene, V. Chirita
TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy
Thin Solid Films 688, 137380 (2019)
6. H. Kindlund, D.G. Sangiovanni, I. Petrov, J.E. Greene, L. Hultman
A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films
Thin Solid Films 688, 137479 (2019)
7. D.G. Sangiovanni, J. Klarbring, D. Smirnova, N.V. Skripnyak, D. Gambino, M. Mrovec, S.I. Simak, I.A. Abrikosov
Superioniclike diffusion in an elemental crystal: bcc Titanium
Physical Review Letters 123, 105501 (2019)
8. A.B. Mei, L. Miao, ... , D.G. Sangiovanni, L.F.J. Piper, D.G. Schlom
Adsorption-controlled growth and properties of epitaxial SnO films
Physical Review Materials 3, 105202 (2019)
9. D. Edström, D.G. Sangiovanni, L. Landälv, P. Eklund, J.E. Greene, I. Petrov, L. Hultman, V. Chirita
Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides
Journal of Vacuum Science & Technology A 37, 061508 (2019)
10. A. Ferrari, A. Paulsen et al.
Discovery of new stable and high-temperature Ti-Ta-X shape memory alloys from first principles calculations
Physical Review Materials 3, 103605 (2019)
11. A. Ferrari, M. Schröder, et al.
Phase transitions in titanium with an analytic bond-order potential
Modelling and Simulation in Materials Science and Engineering 27, 085008 (2019)
12. A. Ferrari, P.M. Kadletz, et al.
Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape-memory alloys
Shape Memory and Superelasticity 5, 6 (2019)
13. 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)
14. 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)
15. 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 (accepted) (2020)