Influence of Point Defects on the Shear Elastic Coefficients and on the Melting Temperature of Copper

We present molecular dynamics simulations of the influence of point defects on the shear elastic properties of copper. We find that vacancies do not influence these properties at all, while the introduction of interstitials causes a large reduction of the elastic coefficients. The simulations establish a phase diagram of the melting temperature as a function of the density of interstitials. A crystal having no free surface undergoes bulk mechanical melting as a result of the vanishing of C′ ≡ (C 11 - C 12 )/2 once the specific volume reaches a critical value, equal to the experimental volume of liquid phase. This critical volume is history independent, in the sense that it does not depend on whether is it reached by heating the crystal or by adding defects at a constant temperature. These results generalize the Born model of melting for the case where point defects are present.