Surface segregation in binary metallic nanoparticles: atomistic and thermodynamic simulations

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Abstract

The results of molecular dynamics and atomistic simulations demonstrate segregation of Pd atoms to the surface of binary Pt-Pd nanoparticles and the surface segregation of Cr in Ni-Cr nanoparticles. At the same time, molecular dynamics results predict a transition from the surface segregation of Cr to the surface segregation of Ni at low Cr contents in Ni-Cr nanoparticles.

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About the authors

V. M. Samsonov

Tver State University

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

A. A. Romanov

Tver State University

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

I. V. Talyzin

Tver State University

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

D. V. Zhigunov

Tver State University

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

V. V. Puitov

Tver State University

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

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Supplementary files

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2. Fig. 1. Dependencies for Pt-Pd nanoparticles of different sizes, corresponding to a temperature of T = 300 K. Solid lines show the results of thermodynamic modeling based on the application of the Butler equation: curve 1 corresponds to N = 1480, curve 2 - N = 10,000. The dots represent the results of MD simulations of nanoparticles containing 140 (■), 1480 (●) and 10,000 (▲) atoms. The dashed line corresponds to the limiting case of no surface segregation.

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3. Fig. 2. Dependences found for Pt-Pd nanoparticles of radius r0 = 1.0 nm (N = 500) by solving the Butler equation (a) and the Langmuir-MacLean equation (b). Curves 1 and points ● correspond to temperature T = 300 K, lines 2 and points ■ — to temperature T = 1000 K. The lines represent the results of thermodynamic modeling, the points — the MD results.

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4. Fig. 3. Dependencies obtained as a result of thermodynamic modeling of Ni-Cr nanoparticles of radius r0 = 1.3 nm (N = 1000): curve 1 is the Butler equation, curve 2 is the Langmuir-McLean equation. Two points correspond to the experimental results [9].

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5. Fig. 4. Results of MD simulation for Ni-Cr nanoparticles of radius r0 = 1.3 nm (N = 1000).

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