Publication details

Ab initio surface energy calculations and their application for the prediction of phase diagrams of silver, gold and nickel nanoalloys

Authors

POLSTEROVÁ Svatava SOPOUŠEK Jiří VŠIANSKÁ Monika FRIÁK Martin

Type Appeared in Conference without Proceedings
MU Faculty or unit

Central European Institute of Technology

Citation
Description The ternary Ag-Au-Ni bulk alloy represents combination of fully miscible Au-Ni system at middle temperature range and two fully immiscible systems Ag-Ni and Au-Ni in solid state. The bulk phase diagrams of the ordinary alloys can be calculated by standard use of the CALPHAD (CALculation of PHAse Diagram) method. The phase diagrams of the alloy nanoparticles (nanoalloys) can be calculated in this way as well. The Ag-Au, Ag-Ni and Au-Ni binary nanoalloys were investigated with respect to nanoparticle size as independent variable. The phase diagram of the ternary Ag-Au-Ni nanoalloy was predicted by CALPHAD method also. The general thermodynamic description of the phases was extended with respect to unneglectable surface energy contribution and variable shapes of nanoparticles. The CALPHAD calculation was completed by theoretical values of surfaces energy obtained by density functional theory (DFT) approach for metallic systems.
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