Abstract
Monte Carlo models are widely used for the study of microstructural
and microchemical evolution of materials under irradiation. However, they
often link explicitly the relevant activation energies to the energy difference
between local equilibrium states. We provide a simple example (di-vacancy
migration in iron) in which a rigorous activation energy calculation, by
means of both empirical interatomic potentials and density functional
theory methods, clearly shows that such a link is not granted, revealing
a migration mechanism that a thermodynamics-linked activation energy
model cannot predict. Such a mechanism is, however, fully consistent with
thermodynamics. This example emphasizes the importance of basing
Monte Carlo methods on models where the activation energies are
rigorously calculated, rather than deduced from widespread heuristic
equations.
Details
Original language | English |
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Pages (from-to) | 2585-2595 |
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Journal | Philosophical Magazine |
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Volume | 90 |
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Issue number | 19 |
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DOIs | |
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Publication status | Published - 28 Apr 2010 |
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