Prediction of Segregation in Binary Metal Nanoparticles: Thermodynamic and Atomistic Simulations

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Abstract

A complex approach based on thermodynamic and atomistic simulations is used to predict segregation in binary metal nanoparticles of Cu–Ni and Ag–Au. The results of thermodynamic simulation within the model of limited source of segregating component agree with those of the atomistic simulation, and both predict the surface segregation of Cu atoms in the Cu–Ni nanoalloys and the segregation of Ag atoms at the surface of the binary Ag–Au nanoparticles.

About the authors

V. M. Samsonov

Tver State University

Author for correspondence.
Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100

I. V. Talyzin

Tver State University

Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100

A. Yu. Kartoshkin

Tver State University

Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100

M. V. Samsonov

Tver State University

Email: samsonoff@inbox.ru
Russian Federation, Tver, 170100

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