Preprint Article Version 1 This version is not peer-reviewed

The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics

Version 1 : Received: 18 October 2018 / Approved: 18 October 2018 / Online: 18 October 2018 (10:02:21 CEST)

A peer-reviewed article of this Preprint also exists.

Kizilagac, S.; Celik, F.A.; Koksal, K. The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics. Metals 2018, 8, 926. Kizilagac, S.; Celik, F.A.; Koksal, K. The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics. Metals 2018, 8, 926.

Journal reference: Metals 2018, 8, 926
DOI: 10.3390/met8110926

Abstract

This work aims to investigate the effect of Pt concentration on crystal growth mechanism of Platinum-Palladium (Pt-Pd) binary alloy system during the annealing process starting from amorphous phase until some definite temperatures. The calculations have been performed by using molecular dynamic (MD) simulations. Interatomic interactions are described by on Sutton-Chen type Embedded Atom Potential Energy function. In order to understand the main structural properties at the stable and unstable phases, changes in RDF curves versus time have been analysed for different annealing temperatures. Crystalline type bonded pairs have been determined using MD calculations which is required for the computation of Avrami coefficients and for understanding crystal growth mechanism. The results demonstrate that the increase in concentration of Pt during annealing leads to migration of atoms in the crystal lattice points, elimination of dislocations and formation of perfect crystal structure.

Subject Areas

molecular dynamics; crystal growth; Avrami coefficients; Pt-Pd alloy

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