Calculation of the Surface Energy of Metals: Agreement of the Thermodynamic Vacancy Model with the First-Principles Theory

Abstract

The thermodynamic vacancy model (TVM) of surface energy (SE) leads to the formula of the linear dependence of the minimum SE value of the low-index fcc (111) and bcc (110) faces on half of the vacancy formation energy or the 1/6 part of the cohesive energy of metals. Comparison of the numerical values of SE calculated by the TVM method with those calculated by the DFT method for the same faces shows negative deviations of the latter (from 2 to 17%). Using the values of these deviations, the surface energy relaxation of metals was calculated with a maximum value for Au and Pt and a minimum value for Ag and Pd.