Structural and Electronic Transport Properties of Compound Forming HgPb Liquid Alloy using Ab-initio Pseudopotential

摘要

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound Hg_1Pb_1 as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.