Phase Diagram Prediction of Ag, Au, Ni and Pt Systems

Polsterová Svatava^1, Sopoušek Jiří^1,2, Všianská Monika^2,3

1.      Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 753/5, 625 00
Brno, Czech Republic

2.      Central European Institute of Technology, Masaryk University, Kamenice 753/5, 625 00 Brno,
Czech Republic

3.      Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22,
616 62 Brno, Czech Republic



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