GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Published: 15 March 2004| Version 1 | DOI: 10.17632/3vcbb4jcfs.1
M.A. Blanco, E. Francisco, V. Luaña


Abstract Given the energy of a solid (E) as a function of the molecular volume (V), the gibbs program uses a quasi-harmonic Debye model to generate the Debye temperature Θ(V), obtains the non-equilibrium Gibbs function G ★(V;p,T), and minimizes G ★ to derive the thermal equation of state (EOS) V(p,T) and the chemical potential G(p,T) of the corresponding phase. Other macroscopic properties are also derived as a function of p and T from standard thermodynamic relations. The program focuses in obtaining... Title of program: GIBBS Catalogue Id: ADSY_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data ADSY_v1_0; GIBBS; 10.1016/j.comphy.2003.12.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics