The thermochemistry library Thermochimica

M. H.A. Piro; S. Simunovic; T. M. Besmann; B. J. Lewis; W. T. Thompson

doi:10.1016/j.commatsci.2012.09.011

The thermochemistry library Thermochimica

M. H.A. Piro, S. Simunovic, T. M. Besmann, B. J. Lewis, W. T. Thompson

Multiscale Materials

Research output: Contribution to journal › Article › peer-review

58 Scopus citations

Abstract

Progress in numerical methods in computing thermodynamic equilibria is presented that is particularly well suited to large multicomponent multiphase systems and is incorporated in the thermochemistry library Thermochimica. The method described in this paper exploits fundamental principles of equilibrium thermodynamics that results in simplifying the numerical approach. The chemical potentials of all species and phases are defined by the chemical potentials of the component elements and the objective is to systematically partition the Gibbs energy of the system in a manner that diminishes the residuals of the mass balance equations. Several numerical advantages are obtained through this simplification that improve the rate of convergence while simultaneously promoting numerical stability. The resulting software library Thermochimica is described with an overview of the numerical methods that it employs.

Original language	English
Pages (from-to)	266-272
Number of pages	7
Journal	Computational Materials Science
Volume	67
DOIs	https://doi.org/10.1016/j.commatsci.2012.09.011
State	Published - Feb 2013

Funding

Notice: This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. This work was funded by the Natural Sciences and Engineering Research Council (NSERC) of Canada, the University Network of Excellence in Nuclear Engineering (UNENE) and the CANDU Owner’s Group (COG). Financial support from a Post Graduate Scholarship from NSERC is gratefully acknowledged by the primary author. The development of the Advanced Multi-Physics (AMP) nuclear fuel performance code was funded by the Fuels Integrated Performance and Safety Code (IPSC) element of the Nuclear Energy Advanced Modeling and Simulations (NEAMS) program of the US Department of Energy Office of Nuclear Energy (DOE/NE), Advanced Modeling and Simulation Office (AMSO).

Funders	Funder number
Advanced Modeling and Simulation Office
CANDU
DOE/NE
U.S. Department of Energy
Office of Nuclear Energy
Natural Sciences and Engineering Research Council of Canada
University Network of Excellence in Nuclear Engineering

Keywords

Gibbs energy minimization
Nuclear materials
Partitioning of Gibbs Energy
Thermochimica
Thermodynamic equilibria

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10.1016/j.commatsci.2012.09.011

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The thermochemistry library Thermochimica

Abstract

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Keywords

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