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

The purpose of this study is to investigate the corrosion properties of Z n , N i , and Z n - N i 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 Z n , N i , and Z n - N i 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 Z n and N i compounds using the generalized gradient approximation (GGA) density functional employing PerdewBurkeErnzerhof (PBE). We have developed the corresponding Pourbaix diagram of Z n , N i , and their alloy to compare the performance of density functional theory with the experimental observations. The corrosion behavior of various alloys including Z n 11 N

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