Analytically differentiable metrics for phase stability

Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of th...

Full description

Saved in:
Bibliographic Details
Published in:Calphad 2024-06, Vol.86
Main Authors: Kunselman, Courtney, Bocklund, Brandon, van de Walle, Axel, Otis, Richard, Arróyave, Raymundo
Format: Article
Language:English
Subjects:
CALPHAD
Equilibrium calculations
MATERIALS SCIENCE
Thermodynamics
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of the residual driving force, a metric for measuring phase stability used in CALPHAD model optimization, with respect to overall system and individual phase compositions. Applied examples – calculating heat capacity in the Al-Fe system, thermodynamic factors in the Nb-V-W system, and residual driving force derivatives in the Ni-Ti system – demonstrate the versatility, accuracy, and extensibility of this method. Using the developed method, residual driving force gradients can be applied directly in CALPHAD model optimizers, as well as in materials design frameworks, to identify regions of phase stability with an efficient, gradient-based approach.
ISSN:0364-5916