Absence of Metastable States in Strained Monatomic Cubic Crystals

Abstract

A tetragonal (Bain path) distortion of a metal with an fcc (bcc) ground state will initially cause an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. Using a combination of parametrized tight-binding and first-principles LAPW calculations we show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be free-standing films.