Theoretical prediction of melting curves of gold and silver up to pressure 150 GPa

Abstract

We investigate melting curves of gold and silver thanks to the statistical moment method in quantum statistical mechanics and the modified Lindemann melting criterion. Numerical calculations have been performed for face-centered cubic (fcc) gold and silver metals up to pressure 150 GPa. Our results are compared with available experimental data and ab initio molecular dynamics simulations where possible. We show that theoretical melting line of gold goes along with recent X-ray diffraction measurements reported by Weck et al. up to pressure more than 110GPa. For silver, our work virtually coincides with the quantum molecular dynamics melting curve which is a combination of fcc and body-centered cubic (bcc) segments freshly implemented by Baty et al. At the pressure 94.2 GPa of the predicted fcc–bcc-liquid triple point of silver, our calculated melting temperature is 4302 K that is only about 2% difference from the prediction of Baty et al. This research proposes a relatively simple approach made from the modified Lindemann criterion and the moment method for predicting melting points of materials at high pressure.