| CHEN Jing-chang,ZHANG Hui-meng,FU Rong,LIU Xue-yuan,WANG Yuan.First-principles Calculation of Promoting the Formation of Oxide Film on AuCuNi Alloy Surface by In Doping[J],51(12):101-108 |
| First-principles Calculation of Promoting the Formation of Oxide Film on AuCuNi Alloy Surface by In Doping |
| |
| View Full Text View/Add Comment Download reader |
| DOI：10.16490/j.cnki.issn.1001-3660.2022.12.009 |
| KeyWord:gold-base alloy oxide film first-principles calculation adsorption characteristics doping formation energy |
| Author | Institution |
| CHEN Jing-chang |
School of Mechanical Engineering and Transportation, Southwest Forestry University, Kunming , China |
| ZHANG Hui-meng |
School of Mechanical Engineering and Transportation, Southwest Forestry University, Kunming , China |
| FU Rong |
School of Mechanical Engineering and Transportation, Southwest Forestry University, Kunming , China |
| LIU Xue-yuan |
School of Mechanical Engineering and Transportation, Southwest Forestry University, Kunming , China |
| WANG Yuan |
School of Mechanical Engineering and Transportation, Southwest Forestry University, Kunming , China |
|
| Hits: |
| Download times: |
| Abstract: |
| Au is difficultly satisfied with work in the extreme environments such as high friction, high wear and strong corrosion due to it hardly reacts with oxygen to form a dense oxide film. Therefore, the formation mechanism of In doping in AuCuNi alloy to form the surface oxide film was calculated by First-principles in order to provide a theoretical basis for promoting the formation of surface oxide film by doping elements in the Au-based alloy in this paper. A crystal structure model with Au:Cu:Ni=9:5:2 suitable for First-principles calculations was constructed to calculate the stability, bias properties and adsorption properties of AuCuNi system with In doping. The results show:the doping formation energies of all new forming AuCuNiIn surfaces with In doping substitution for each element in AuCuNi (111) face are negative, this indicates that the stability of the AuCuNi surface can be promote by In substitution for any element in the AuCuNi (111) face, and when In substitution Ni atom in the first layer on AuCuNi surface, the greatest stability enhancement occurs with a doping formation energy of ‒1.326 eV. The maximum doping formation energy is ‒0.503 eV when In atoms substituting for Ni atoms in the third layer, which indicates that the increasing of the stability of the system is minimum at In atoms locating on the site. The bias energy calculation indicates that the doped In has a tendency to bias towards other sites and most easily towards the site of Ni atom with the lowest bias energy with value of ‒0.739 eV so the most stable AuCuNiIn surface structure is obtained when In substitute for a Ni atoms on the first layer. In addition, it is found that the adsorption energies are relatively high when In is adsorbed in the top position by the calculation of the adsorption energies, this indicated that Au, Cu and Ni atoms aren’t prone to adsorbing oxygen atoms in the top position, as well as the adsorption energy at T3 (Au) site is positive with value of 0.034 eV to explain Au on the top site don’t spontaneously adsorb oxygen atoms. All the oxygen atoms at the lowest adsorption energies in the surface atoms, H3 (‒3.571 eV), H1 (‒3.462 eV) and B2 (‒3.021 eV) are bonded to In atom to suggest that oxygen atom is more readily adsorbed near In atoms. Finally, it is found that O atom obviously transfers charge with the other surrounding atoms, and forms bonds with In, Cu and Ni atom by the charge differential density map and population analysis, i.e., a chemical reaction occurs between the O atom and the surrounding atoms, which improves the stability of the material and confirms the accuracy of the adsorption energy calculation. Based on the above calculation and analysis, it is concluded that the formation of oxide films on the AuCuNi surface can be effectively promote by In doping. In addition, the effects of doping element on surface properties were predicted by first-principles calculations, which provided a certain theoretical reference for promoting the formation of oxide films by doping element in the surface of materials in this paper. |
| Close |
|
|
|