skip to main content

SciTech ConnectSciTech Connect

Title: A self-consistent thermodynamic model of metallic systems. Application for the description of gold

A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock approximation. The elastic energy is introduced by a volume-dependent anharmonic potential. From the Gibbs energy all thermodynamic quantities, as well as the equation of state, are self-consistently obtained. The model is applied for the description of bulk gold in temperature range 0 ≤ T ≲ 1300 K and external pressure up to 30 GPa. The calculated thermodynamic properties are illustrated in figures and show satisfactory agreement with experimental data. The advantages and opportunities for further development of the method are discussed.
Authors:
;  [1] ;  [2]
  1. Department of Solid State Physics, Faculty of Physics and Applied Informatics, University of Łódź, ulica Pomorska 149/153, 90-236 Łódź (Poland)
  2. Department of Theoretical Physics and Astrophysics, Faculty of Science, P.J. Šafárik University, Park Angelinum 9, 041 54 Košice (Slovakia)
Publication Date:
OSTI Identifier:
22308924
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 4; 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; EQUATIONS OF STATE; FREE ENTHALPY; GOLD; HARTREE-FOCK METHOD; METALS; PRESSURE RANGE GIGA PA; SIMULATION; THERMODYNAMIC MODEL; THERMODYNAMIC PROPERTIES