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Title: Melting behaviour of gold-platinum nanoalloy clusters by molecular dynamics simulations

The melting behavior of bimetallic gold-platinum nanoclusters is studied by applying Brownian-type isothermal molecular dynamics (MD) simulation, a program modified from the cubic coupling scheme (CCS). The process begins with the ground-state structures obtained from global minimum search algorithm and proceeds with the investigation of the effect of temperature on the thermal properties of gold-platinum nanoalloy clusters. N-body Gupta potential has been employed in order to account for the interactions between gold and platinum atoms. The ground states of the nanoalloy clusters, which are core-shell segregated, are heated until they become thermally segregated. The detailed melting mechanism of the nanoalloy clusters is studied via this approach to provide insight into the thermal stability of the nanoalloy clusters.
Authors:
;  [1] ;  [2]
  1. School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia)
  2. Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)
Publication Date:
OSTI Identifier:
22391548
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1657; Journal Issue: 1; Conference: PERFIK 2014: National Physics Conference 2014, Kuala Lumpur (Malaysia), 18-19 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALGORITHMS; ATOMIC CLUSTERS; COMPUTERIZED SIMULATION; COUPLING; GOLD; GROUND STATES; INTERMETALLIC COMPOUNDS; MELTING; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; PHASE STABILITY; PLATINUM; POTENTIALS; TEMPERATURE DEPENDENCE; THERMODYNAMIC PROPERTIES