Direct Kinetic Monte Carlo Simulations of Interdiffusion
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| Veröffentlicht in: | Journal of Phase Equilibria and Diffusion vol. 46, no. 1 (Feb 2025), p. 186 |
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Springer Nature B.V.
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| 100 | 1 | |a Sowa, P. |u Jagiellonian University in Krakow, Faculty of Physics, Astronomy and Applied Computer Science, Krakow, Poland (GRID:grid.5522.0) (ISNI:0000 0001 2337 4740) | |
| 245 | 1 | |a Direct Kinetic Monte Carlo Simulations of Interdiffusion | |
| 260 | |b Springer Nature B.V. |c Feb 2025 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a Kinetic Monte Carlo (KMC) simulations of the diffusion couple experiments were performed with the assumption that the vacancy composition in the system equilibrates much faster than the atomic configuration. Within this approach, the consistent atomistic simulation model with immediate vacancy equilibration mechanism was developed by incorporating a physical model of vacancy sources and sinks into the KMC algorithm. The Semi-Grand Canonical Monte Carlo (SGCMC) algorithm determined equilibrium vacancy composition and configuration in a system and, when implemented with the KMC code, generated on-line vacancy compositions locally equilibrated according to the atomic configuration in the sample. The values of the interdiffusion coefficients were determined by means of the Boltzmann-Matano formalism applied to the simulated composition profiles along the diffusion couple. The simulations also clearly reproduced the Kirkendall effect expected to appear in the simulated systems. Validity and reliability of the approach was assessed by comparing the results with the predictions of the Darken-Manning theory. | |
| 653 | |a Dependence | ||
| 653 | |a Simulation | ||
| 653 | |a System reliability | ||
| 653 | |a Kirkendall effect | ||
| 653 | |a Interdiffusion | ||
| 653 | |a Simulation models | ||
| 653 | |a Monte Carlo simulation | ||
| 653 | |a Equilibrium | ||
| 653 | |a Manning theory | ||
| 653 | |a Algorithms | ||
| 653 | |a Composition | ||
| 653 | |a Computer simulation | ||
| 653 | |a Configurations | ||
| 700 | 1 | |a Kozubski, R. |u Jagiellonian University in Krakow, Faculty of Physics, Astronomy and Applied Computer Science, Krakow, Poland (GRID:grid.5522.0) (ISNI:0000 0001 2337 4740) | |
| 700 | 1 | |a Murch, G. E. |u The University of Newcastle, Centre for Mass and Thermal Transport in Engineering Materials, School of Engineering, Callaghan, Australia (GRID:grid.266842.c) (ISNI:0000 0000 8831 109X) | |
| 700 | 1 | |a Belova, I. V. |u The University of Newcastle, Centre for Mass and Thermal Transport in Engineering Materials, School of Engineering, Callaghan, Australia (GRID:grid.266842.c) (ISNI:0000 0000 8831 109X) | |
| 773 | 0 | |t Journal of Phase Equilibria and Diffusion |g vol. 46, no. 1 (Feb 2025), p. 186 | |
| 786 | 0 | |d ProQuest |t Materials Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/3266563573/abstract/embedded/75I98GEZK8WCJMPQ?source=fedsrch |
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