Abstract
ABSTRACTWe develop a new quasi-crystalline approach, combined Pauling Bond Valence-Modified Morse Potential (PBV-MMP), in which the Pauling’s classical relationship between bond valence (BV) and bond length (BL) is incorporated within a modified Morse Potential (MMP) description of the potential energy of interaction between two metal atoms in the bulk, along with the assumption that these interactions are limited to the nearest neighbours with a coordination number . This semi-theoretical approach only needs metal–metal bond energy for a specified valence to provide predictions. For the kinetic and diffusion steps, we utilise Eyring’s transition-state theory and free volume model to estimate entropy changes. The PBV-MMP approach for bulk liquid metals is in the spirit of Unity Bond Index-Quadratic Exponential Potential (UBI-QEP), which has been successful in predicting thermodynamics and kinetics of solid metal surface catalysed reactions. Our model reliably predicts self-diffusivity, viscosity, surface tension that agrees with experimental results for several liquid metals, including gallium.
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