Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Bocklund, Brandon; Perron, Aurélien; McKeown, Joseph T.; Bertsch, Kaila M.

doi:10.1016/j.calphad.2024.102720

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Journal Article · Fri Jul 26 00:00:00 EDT 2024 · Calphad

DOI:https://doi.org/10.1016/j.calphad.2024.102720· OSTI ID:2427484

^[1]; Perron, Aurélien ^[1]; McKeown, Joseph T. ^[1]; Bertsch, Kaila M. ^[1]

Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Additionally, two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2427484

Alternate ID(s):: OSTI ID: 2406695

Report Number(s):: LLNL--JRNL-862235; 1094630

Journal Information:: Calphad, Journal Name: Calphad Journal Issue: N/A Vol. 86; ISSN 0364-5916

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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