Abstract
We significantly improved a previously proposed method to take into account chemical and also relaxation
effects on point-defect migration energy barriers, as predicted by an interatomic potential, in a rigid
lattice atomistic kinetic Monte Carlo simulation. Examples of energy barriers are rigorously calculated,
including chemical and relaxation effects, as functions of the local atomic configuration, using a nudged
elastic bands technique. These examples are then used to train an artificial neural network that provides
the barriers on-demand during the simulation for each configuration encountered by the migrating
defect. Thanks to a newly developed training method, the configuration can include a large number of
neighbour shells, thereby properly including also strain effects. Satisfactory results have been obtained
when the configuration includes different chemical species only. The problems encountered in the extension
of the method to configurations including any number of point-defects are stated and solutions to
tackle them are sketched.
Details
Original language | English |
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Pages (from-to) | 3148-3151 |
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Journal | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |
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Volume | 267 |
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DOIs | |
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Publication status | Published - Jun 2009 |
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Event | 2008 - COSIRES: Conference on Computer Simulation of Radiation Effects in Solids - Beihang University, Beijing, China Duration: 12 Oct 2008 → 17 Oct 2008 |
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