Structural and dynamical properties of sperrylite (PtAs2): a molecular dynamics study

Abstract

There is a demand for platinum group minerals (PGMs) due to the increase in various applications such as electronics, industrial and medical. Sperrylite (PtAs2) is one of the major PGMs, however its recovery by flotation has been reported to be poor. The understanding of bulk properties of PtAs2 is still necessary for the recovery of minerals from ore deposits. The structural and dynamical properties of the PtAs2 are investigated using a computational modelling technique, i.e. molecular dynamics (MD). An accurate MD simulation requires the availability of robust interatomic potentials. In this article, the refined potential model was able to reproduce the lattice parameters and elastic properties, which are in good agreement with those from literature. Furthermore, the potential model was able to predict the melting point of PtAs2 at higher temperatures.