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

DOI10.1016/j.comphy.2003.12.001zbMath1221.82001OpenAlexW1975725806WikidataQ62515987 ScholiaQ62515987MaRDI QIDQ717505

M. A. Blanco, Víctor Luaña, Ezequiel P. Francisco

Publication date: 5 October 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.comphy.2003.12.001

zbMATH Keywords

thermodynamic propertiesequation of statephase equilibriumDebye model\texttt{GIBBS}

Mathematics Subject Classification ID

Statistical mechanics of solids (82D20) Statistical thermodynamics (82B30) Irreversible thermodynamics, including Onsager-Machlup theory (82C35) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (7)

Thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of \(\beta\)-GaN under high temperature ⋮ \textsc{Gibbs2}: A new version of the quasi-harmonic model code. I. Robust treatment of the static data ⋮ Neville elimination: An efficient algorithm with application to chemistry ⋮ Theoretical investigations on the elastic and thermodynamic properties of \(\text{Ti}_{2}\text{AlC}_{0.5}\text{N}_{0.5}\) solid solution ⋮ FIRST-PRINCIPLES CALCULATIONS OF STRUCTURE, STABILITY AND THERMODYNAMIC PROPERTIES OF fcc-⁶LiT UNDER HIGH TEMPERATURES AND PRESSURES ⋮ THERMODYNAMIC PROPERTIES OF MgSiO₃ POST-PEROVSKITE ⋮ Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Uses Software

• ABINIT

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