Unified description of ‘‘constant-volume’’ and ‘‘bond-breaking’’ pair potentials in metals

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Abstract
An interatomic potential formalism based on the moments of the electronic density of states is used to derive an explicit connection between two types of commonly used interatomic potentials for metals. It is shown that pair potentials which treat structural rearrangements at constant volume can be obtained from potentials appropriate for bond-breaking effects by the addition of many-atom terms, using a constant-volume resummation scheme. The Friedel oscillations in the ‘‘constant-volume’’ potential are traced back to these many-atom terms, which decay slowly and alternate in sign as functions of the number of atoms included.