Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Sun, Hui; Shang, Shun-Li; Gong, Rushi; Bocklund, Brandon J.; Beese, Allison M.; Liu, Zi-Kui

doi:10.1016/j.calphad.2023.102563

Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Journal Article · Sun Jun 04 00:00:00 EDT 2023 · Calphad

DOI:https://doi.org/10.1016/j.calphad.2023.102563· OSTI ID:2205728

^[1]; Shang, Shun-Li ^[1]; Gong, Rushi ^[1]; Bocklund, Brandon J. ^[2]; Beese, Allison M. ^[1]; Liu, Zi-Kui ^[1]

Pennsylvania State Univ., University Park, PA (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Here, the Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase Equilibria Infrastructure) with the presently implemented capability of modeling site fraction based on Wyckoff positions. The five- and three-sublattice models are used to model the topologically close pack (TCP) μ-Nb₇Ni₆ and δ-NbNi₃ phases according to their Wyckoff positions. The inputs for CALPHAD-based thermodynamic modeling include the thermochemical data as a function of temperature predicted by first-principles and phonon calculations based on density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations, together with phase equilibrium and site fraction data in the literature. In addition to phase diagram and thermodynamic properties, the CALPHAD-based predictions of site fractions of Nb in μ-Nb₇Ni₆ agree well with experimental data. Furthermore, the UQ estimation using the Markov Chain Monte Carlo (MCMC) method as implemented in ESPEI is applied to study the uncertainty of site fraction in μ-Nb₇Ni₆ and enthalpy of mixing (ΔH_mix) in liquid.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Department of the Navy, Office of Naval Research (ONR); USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC52-07NA27344

OSTI ID:: 2205728

Alternate ID(s):: OSTI ID: 2427467
OSTI ID: 1984892

Report Number(s):: LLNL--JRNL-846960; LLNL-JRNL-835272; 1071435

Journal Information:: Calphad, Journal Name: Calphad Vol. 82; ISSN 0364-5916

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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