Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 7: Transport - Atoms and Ions II
MM 7.1: Talk
Monday, March 16, 2020, 11:45–12:00, IFW A
Alloys with continuous concentration gradient: comparing experiments with DFT — •Florian Reiter1, Martin Hoffmann1, Alberto Marmodoro2, Andrei Ionut Mardare1, Cezarina Cela Mardare1, Saeedeh Sadet Ravandi1, Achim Walter Hassel1, and Arthur Ernst1 — 1Johannes Kepler Universität, Linz, Austria — 2Ludwig-Maximilians-Universität München
Numerical methods allow quasi continuous variation of concentration changes in solid solutions via, e.g., the coherent potential approximation in the multiple scattering theory, which is uncommon in experimental methods. By physical vapor deposition it is possible to create compositional libraries of alloy systems, which allows a comparison with continuous experimental results. For this purpose, the resistivity of an Ag-Pd alloy was measured and related with the calculated Fermi surface. The latter can be obtained from the Bloch spectral function evaluated at the Fermi energy. The calculated Fermi surface shows a significant conformance with the expected nonlinear changes in the experimental resistivity data and can hence be considered representative for the electronic structure of the Ag-Pd alloy. In addition, the experimental results agreed qualitatively with the resistivity data obtained from theoretical calculations.