Vacancy migration rates by molecular dynamics with constraints

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Abstract
Rate constants for vacancy migration in a Lennard-Jones crystal are evaluated within the frame of the reactive flux correlation function formalism by molecular dynamics simulation. In the authors' calculation a key role is played by a holonomic constraint acting on the reaction coordinate. The definition of a suitable reaction coordinate is a subtle matter as becomes evident when using their techniques. They show how the ambiguities in the definition of the reaction coordinate can be circumvented. The authors' results are two orders of magnitude more precise than previous 'exact' calculations.