Calculation of Migration and Binding Energies of Mono-, Di-, and Trivacancies in Copper with the Use of a Morse Function

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Abstract
A machine calculation has been made of the migration and binding energy of a trivacancy in copper with the use of a Morse function. It was found that a very large relaxation occurs for one atom into the trivacancy. This relaxation causes the trivacancy to be shared equally by four atomic sites and results in a large contribution (about 2.3 ev) to the binding energy. The migration of a trivacancy requires a partial dissociation of this configuration. The energy of migration is calculated to be 1.9 ev. Thus, a trivacancy is highly stable, quite immobile, and is, therefore, probably the nucleus for void formation. For purposes of comparison the migration energies of mono- and divacancies were also computed by the same method without relaxation. These energies are 1.3 and 0.2 ev, respectively.

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