Search results for "Thermodynamic modeling"

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

2020

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, V Mix , and the fundamental equilibrium equation − ( ∂ E / ∂ V ) S = P is used to determine V Mix . V Mix 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' thermodynam…