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The chemical potential in surface segregation calculations: AgPd alloys |
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| Authors: | M Ropo K Kokko J Kollár |
| Institution: | a Graduate School of Materials Research, Turku, Finland b Department of Physics, University of Turku, FIN-20014 Turku, Finland c Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden d Condensed Matter Theory Group, Physics Department, Uppsala University, SE-75121 Uppsala, Sweden e Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary f AB Sandvik Materials Technology, SE-811 81 Sandviken, Sweden |
| Abstract: | We put forward a technique for calculating the surface segregation profile in substitutional disordered alloys. The surface internal energy and the effective bulk and surface chemical potentials are calculated using the full charge density exact muffin-tin orbitals method, combined with the coherent potential approximation. The application of our approach is demonstrated to the close-packed surface of AgcPd1−c random alloys with 0 < c < 1. The surface concentration profile, surface energy and segregation energy are investigated as functions of bulk composition. The present results are compared with former theoretical and experimental data. It is found that at low temperature, Ag segregates to the surface layer for the entire bulk composition range. At 0 K, the subsurface layer contains 100% Pd for c ? 0.4, and somewhat more than (2c − 1) Ag in alloys with c > 0.5. The temperature dependence of the segregation profile is significant for Pd rich alloys and for alloys with intermediate concentrations. At temperatures ?600 K, the subsurface layer is obtained to be almost bulk like. |
| Keywords: | Density functional calculation Surface segregation Surface energy Surface thermodynamics Palladium Silver Alloys |
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