Stresses and elastic constants of metals with classical ion motion

Abstract

For a metallic system of ions with interaction potentials of the general form given by pseudopotential theory, and with the motion of the ions treated by classical statistics, strain derivatives of the canonical partition function are constructed. Expressions are obtained for the stresses and isothermal elastic constants, for any crystal in which there are no sublattice displacements accompanying a homogeneous deformation. These expressions are in the form of canonical-ensemble averages, and can be evaluated by standard computer simulation techniques. The nature and magnitude of quantum corrections are discussed.