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Title: High pressure molecular dynamics simulation of Au-x%Ni alloys

The aim of this investigation was to calculate thermodynamics properties of Au-x%Ni (atomic percent) by molecular dynamics (MD) simulation technique under high pressure. The many body quantum Sutton-Chen potential was employed to obtain cohesive energy and force experienced by every atom at the isothermal, isobaric (NPT) ensemble. The effect of pressure and Ni concentration on the physical properties, including cohesive energy, melting temperature, isobaric heat capacity, redial distribution function, and order parameter were calculated for Au-x%Ni alloys. The obtained MD results show that cohesive energy and melting temperature increase upon pressure increase. In addition, linear thermal expansion as well as isobaric heat capacity decreases with increasing pressure. Moreover, the phase diagrams of Au-x%Ni alloys were plotted at different pressure showing melting points as a function of Ni concentration.
Authors:
;  [1]
  1. Department of Physics, University of Zanjan, Zanjan 45371-38791 (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22277941
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; DISTRIBUTION FUNCTIONS; GOLD BASE ALLOYS; MANY-BODY PROBLEM; MELTING POINTS; MOLECULAR DYNAMICS METHOD; NICKEL ALLOYS; ORDER PARAMETERS; PHASE DIAGRAMS; POTENTIALS; PRESSURE DEPENDENCE; SPECIFIC HEAT; THERMAL EXPANSION; THERMODYNAMICS