Phase diagram prediction of Ag, Au and Ni systems


S. Polsterová^1, J. Sopoušek^1,2, M. Všianská^1,2,3, M. Friák^3

1 Department of Chemistry, Faculty of Science, Masaryk University

Brno, Czech Republic

2 Central European Institute of Technology, Masaryk University

Brno, Czech Republic

3 Institute of Physics of Materials, Academy of Sciences of the Czech Republic

                                       Brno, Czech Republic


Abstract: The phase diagram of the alloy nanoparticles (nanoalloys) were investigated by CALPHAD
method. The binary nanoalloys Ag-Au, Ag-Ni and Au-Ni were investigated with respect to nanoparticle
size as independent variable. The phase diagram of the ternary Ag-Au-Ni nanoalloy was predicted
also with CALPHAD. The thermodynamic approach was developed by surface contribution for different
shapes of particles. There is presented combination of fully miscible system Au-Ni with two fully
immiscible systems Ag-Ni and Au-Ni. The calculation was completed by theoretical values of surfaces
energy from density functional theory (DFT).