Scenarios of structure formation in ternar nanoparticles based on Pd-Pt in the presence of dopant Ni

Abstract

In this work, scenarios of structure formation in ternary nanoparticles based on platinum and palladium of four stoichiometric compositions of different sizes were studied, with nickel acting as a dopant. Two alternative methods were used: the molecular dynamics method (implemented in the open source software LAMMPS) and the Monte Carlo method (implemented in the Metropolis scheme). In addition, to describe the interatomic interaction, two versions of force fields were used: the modified tight-binding potential (when implementing the molecular dynamics and Monte Carlo methods) and the embedded atom potential (when implementing the molecular dynamics method). Based on the results of a series of computer experiments, it was found that palladium atoms have increased segregation to the surface. At a cooling rate of 0,1 K/ps, an ordered crystalline FCC structure with inclusions of the HCP phase is formed. With an increase in the nickel dopant content to 20% in the ternary Pd-Pt-Ni nanoparticle, the identifiable local structure becomes more complex, both in terms of the number of phases and in terms of structural segregation.

Keywords

• molecular dynamics method
• monte carlo method
• embedded atom potential
• modified tight-binding potential
• polyhedral template matching method
• bimetallic and ternary nanoparticles
• nickel
• palladium
• platinum
• structure formation
• melting and crystallization temperatures