Programs in Physics & Physical Chemistry
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|Manuscript Title: GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model.|
|Authors: A. Blanco, E. Francisco, V. Luana|
|Program title: GIBBS|
|Catalogue identifier: ADSY_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 158(2004)57|
|Programming language: Fortran 77.|
|Computer: Intel Pentium, Alpha, Sun Sparc/Ultra/Blade.|
|Operating system: Unix, GNU/Linux.|
|RAM: 200K words|
|Word size: 32|
|Keywords: Equation of state, Quasi-harmonic Debye model, Solid state physics, Lattice Dynamics.|
Nature of problem:
Derivation of the static and thermal equation of state, chemical potential, and thermodynamic properties of a crystal from energy volume data only.
A quasi-harmonic Debye model is used to obtain the vibrational Helmholtz free energy as a function of temperature at the molecular volumes of input. The non-equilibrium Gibbs energy is then minimised at any temperature T and pressure p to obtain the EOS and the chemical potential. Several standard EOS parameters can be derived by fitting analytical forms to the pressure-volume data. Finally, some thermodynamic properties are computed for each (p,T).
Thermal effects are assumed to be well represented by a quasi-harmonic Debye model, in which the temperature dependence of the internal parameters is embedded into the temperature dependence of the volume.
Less than 1 second (Pentium III, 800 MHz) for 25 (E,V) pairs, 10 pressure and 10 temperature values.
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