Beyond the Vegard's law: solid mixing excess volume and thermodynamic potentials prediction, from end-members

Marcello Merli, Alessandro Pavese

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

A method has been developed, herein presented, to model binary solid solutions' volume, enthalpy and Gibbs energy using the energy state functions, E(V,S), of the end-members only. The E(V,S)s are expanded around an unknown mixing volume, VMix, and the fundamental equilibrium equation −(∂E/∂V)S=P is used to determine VMix. VMix allows us to model enthalpy, straightforwardly. The same argument holds using Helmholtz energy, F(V,T), in place of E(V,S), and the equilibrium equation becomes −(∂F/∂V)T=P. One can readily determine the Gibbs free energy, too. The method presented remarkably simplifies computing of solid mixings' thermodynamic properties and makes it possible to preserve crystal structure symmetry that would undergo reduction because of the introduction of disordered super-cells.
Original languageEnglish
Pages (from-to)126059-
Number of pages9
JournalPHYSICS LETTERS A
Volume384
Publication statusPublished - 2020

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

Fingerprint Dive into the research topics of 'Beyond the Vegard's law: solid mixing excess volume and thermodynamic potentials prediction, from end-members'. Together they form a unique fingerprint.

Cite this