On phase diagram of Au-Si nanoalloy: molecular dynamics and thermodynamic simulation

I.V. Talyzin, A.Yu. Kartoshkin, S.A. Vasilyev, M.V. Samsonov, V.M. Samsonov

Tver State University, Tver, Russia

DOI: 10.26456/pcascnn/2019.11.364

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.

Bibliography link:

Talyzin, I.V. On phase diagram of Au-Si nanoalloy: molecular dynamics and thermodynamic simulation / I.V. Talyzin, A.Yu. Kartoshkin, S.A. Vasilyev et al. // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2019. – I. 11. – P. 364-373.

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