ON PHASE DIAGRAM OF Au-Si NANOALLOY: MOLECULAR DYNAMICS AND THERMODYNAMIC SIMULATION

Abstract

Phase diagrams for Au-Si nanoparticles were constructed by using molecular dynamics and thermodynamic simulation, based on the CALPHAD methodology extended to nanoscale objects. It was established that the eutectic temperature of nanoparticles decreases by about 200 K compared to the bulk eutectic temperature, and the position of the eutectic point slightly shifts to a lower value of the molar fraction of Si.

Keywords

• au-si nanoalloy
• phase diagram
• molecular dynamics
• thermodynamic simulation
• calphad