Atomistic Simulation of Segregation in Ternary Pt–Pd–Ni Nanoalloy

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Abstract

The results of comparative atomistic simulation are presented for segregation and thermally induced structural transformations (melting/crystallization) in binary Pt–Pd nanoalloys and ternary Pt–Pd–Ni nanoparticles, where Ni (20 at. %) acted as a doping component. Atomistic simulation was carried out using an integrated approach combining molecular dynamics and Monte Carlo methods. In addition, two independently developed computer programs, LAMMPS and Metropolis, two different parameterizations of potentials corresponding to the embedded atom method, as well as an alternative force field, the tight-binding potential, were used for the simulation. Surface segregation of Pd was observed in both binary and ternary nanoparticles consisting of 2500 and 5000 atoms. Most noticeably, doping affected structural segregation, inducing a transition from a nanocrystal consisting of several fcc grains to a nanocluster with approximately pentagonal symmetry. It has been established that the size effect is more noticeable for parameters of the melting–crystallization hysteresis than for the structural segregation patterns, i.e., dividing the nanoparticle into areas corresponding to different crystal structures and the segregation of components.

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About the authors

N. I. Nepsha

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

N. Yu. Sdobnyakov

Tver State University

Author for correspondence.
Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

V. M. Samsonov

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

I. V. Talyzin

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

A. Yu. Kolosov

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

D. V. Zhigunov

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

K. G. Savina

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

A. A. Romanov

Tver State University

Email: nsdobnyakov@mail.ru
Russian Federation, Tver, 170002

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2. Fig. 1. Equatorial cross-section of a Ni20Pd40Pt40 nanoparticle containing 2500 atoms, with colouring by atom varieties (Pd, Ni, Pt) (a) and the same cross-section with colouring of atoms by kinetic energy values in the range from 0.01 to 0.15 eV/atom (b): darker atoms correspond to the lower boundary of the range. The thermodynamic temperature maintained by the thermostat is 300 K. The arrows show the velocity distribution along the directions for the chosen moment of time (Velocity modifier [46]).

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3. Fig. 2. Final configurations of ternary systems Ni-Pd-Pt (N = 2500) with different nickel content obtained using parameterisation in the immersed atom method [41] at a cooling rate of 0.1 K/ps: a-c-c - binary Pt-Pd nanoparticles; d-e - ternary nanoparticles containing 20% nickel. Structural segregation (a, b, d, e) and by atom varieties (c, f). The belonging of atoms to a particular local structure is indicated, atoms not recognised by the Ovito software (unknown coordination structure [46]) are also shown. Equatorial cross sections (a, d) and snapshots with removed unrecognised atoms (b, e) are presented. IR - icosahedral nucleus.

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4. Fig. 3. Temperature dependences of the potential part of the specific internal energy u for binary Pt-Pd nanoparticles (a) and ternary Pt-Pd-Ni nanoparticles containing 2500 atoms (20% Ni) (b), corresponding to their heating (1) and cooling (2).

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