High pressure molecular dynamics simulation of Au-x%Ni alloys
- Department of Physics, University of Zanjan, Zanjan 45371-38791 (Iran, Islamic Republic of)
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.
- OSTI ID:
- 22277941
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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