Correlation between the electron work function of metals and their bulk moduli, thermal expansion and heat capacity via the Lennard-Jones potential

Abstract

Properties of metallic materials are intrinsically determined by their electron behaviour. However, relevant theoretical treatment involving quantum mechanics is complicated and difficult to be applied in materials design. In this article, a simple and general approach is proposed to correlate properties of metals with their electron work function using the Lennard–Jones potential as a bridge. The approach is applied to several properties of metallic materials, including bulk modulus, thermal expansion and heat capacity (Debye temperature). The established correlations are consistent with reported experimental results, verifying the dependence of the properties on electron work function. This new methodology may help generate complementary clues for advanced material design, element selection and modification of bulk materials or phases on a feasible electronic base.