| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Zhao, Junlei
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Publications (7/7 displayed)
- 2024Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloyscitations
- 2022Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloyscitations
- 2021Nano-vault architecture mitigates stress in silicon-based anodes for lithium-ion batteriescitations
- 2018Migration barriers for surface diffusion on a rigid lattice : Challenges and solutionscitations
- 2018Migration barriers for surface diffusion on a rigid latticecitations
- 2017Thermal Oxidation of Size-Selected Pd Nanoparticles Supported on CuO Nanowirescitations
- 2015Surface segregation in chromium-doped NiCr alloy nanoparticles and its effect on their magnetic behaviorcitations
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article
Migration barriers for surface diffusion on a rigid lattice
Abstract
tomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo model is, however, to calculate all migration barriers that are needed to give the probabilities for any atom jump event to occur in the simulations. One of the common methods of barrier calculations is Nudged Elastic Band. The number of barriers needed to fully describe simulated systems is typically between hundreds of thousands and millions. Calculations of such a large number of barriers of various processes is far from trivial. In this paper, we will discuss the challenges arising during barriers calculations on a surface and present a systematic and reliable tethering force approach to construct a rigid lattice barrier parameterization of face-centred and body-centred cubic metal lattices. We have produced several different barrier sets for Cu and for Fe that can be used for KMC simulations of processes on arbitrarily rough surfaces. The sets are published as Data in Brief articles and available for the use.