Analysis of Corrosion Potential of Zn, Ni, and Zn-Ni Alloy Using Ab Initio Calculations Supported by Experimental Thermodynamics Data

Abstract

The purpose of this study is to investigate the corrosion properties of Zn, Ni, and Zn - Ni alloy using density functional theory (DFT). DFT can assist in predicting the thermodynamic properties of challenging compounds such as metals, alloys, and transition metal oxides. In the present work, DFT is used to predict Zn, Ni, and Zn - Ni alloy phase diagram. The Hubbard correction (U) and dispersion correction (D) are used to minimize the inherent error associated with the DFT. We studied the crystal structure, electronic structures, and thermodynamic energies of Zn and Ni compounds using the generalized gradient approximation (GGA) density functional employing Perdew–Burke–Ernzerhof (PBE). We have developed the corresponding Pourbaix diagram of Zn, Ni, and their alloy to compare the performance of density functional theory with the experimental observations. The corrosion behavior of various alloys including Zn11Ni2,ZnNi,ZnNi3 are compared and discussed. This can be useful for predicting the corrosion-resistant properties of these alloys.