A first-principles study of the theoretical strength and bulk modulus of hcp metals

Abstract

A first-principles method based on the local-density approximation using discrete variational clusters has been used to study the electronic structure of the hep metals, Be, Mg, Sc, Y, Ti, Zr, Co, Zn and Cd. The binding energy of these metals was calculated in relation to the volume of a unit cell. The variation in the binding energy with the unit cell volume was obtained by means of a polynomial fit. The theoretical tensile strength and bulk modulus of these metals were estimated from the electronic structure and binding energy calculations. The predicted bulk moduli for these metals are in good agreement with experimental findings and other available theoretical data. A linear relationship between the calculated and the experimental strengths is observed. © 2001 Taylor & Francis Group, LLC.