Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system

Samolyuk, German D.; Osetskiy, Yury N.

doi:10.1088/0953-8984/27/30/305001

Title: Thermodynamic approach to the stability of multi-phase systems. Application to the Y₂O₃–Fe system

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Abstract

Oxide-metal systems (OMSs) are important in many practical applications, and therefore, are under extensive studies using a wide range of techniques. The most accurate theoretical approaches are based on density functional theory (DFT), which are limited to ~10² atoms. Multi-scale approaches, e.g., DFT+Monte Carlo, are often used to model OMSs at the atomic level. These approaches can describe qualitatively the kinetics of some processes but not the overall stability of OMSs. In this paper, we propose a thermodynamic approach to study equilibrium in multiphase systems, which can be sequentially enhanced by considering different defects and microstructures. We estimate the thermodynamic equilibrium by minimization the free energy of the whole multiphase system using a limited set of defects and microstructural objects for which the properties are calculated by DFT. As an example, we consider Y₂O₃+bcc Fe with vacancies in both the Y₂O₃ and bcc Fe phases, Y substitutions and O interstitials in Fe, Fe impurities and antisite defects in Y₂O₃. The output of these calculations is the thermal equilibrium concentration of all the defects for a particular temperature and composition. The results obtained confirmed the high temperature stability of yttria in iron. As a result, model development towards more accurate calculationsmore » is discussed.« less

Authors:

Samolyuk, German D. ^[1]; Osetskiy, Yury N. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Jul 07 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1214468

Alternate Identifier(s):: OSTI ID: 1238875

Grant/Contract Number:: AC05-00OR22725; AC05-000R22725

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 27; Journal Issue: 30; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; multiphase; multiscale simulations; yttria; iron; computational thermodynamics

Citation Formats


                    Samolyuk, German D., and Osetskiy, Yury N. Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system.  United States: N. p., 2015. 
        Web.  doi:10.1088/0953-8984/27/30/305001.

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                    Samolyuk, German D., & Osetskiy, Yury N. Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system.  United States.  https://doi.org/10.1088/0953-8984/27/30/305001

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                    Samolyuk, German D., and Osetskiy, Yury N. 2015.  
        "Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system".  United States.  https://doi.org/10.1088/0953-8984/27/30/305001.  https://www.osti.gov/servlets/purl/1214468.

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@article{osti_1214468,

  title        = {Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system},

  author       = {Samolyuk, German D. and Osetskiy, Yury N.},

  abstractNote = {Oxide-metal systems (OMSs) are important in many practical applications, and therefore, are under extensive studies using a wide range of techniques. The most accurate theoretical approaches are based on density functional theory (DFT), which are limited to ~102 atoms. Multi-scale approaches, e.g., DFT+Monte Carlo, are often used to model OMSs at the atomic level. These approaches can describe qualitatively the kinetics of some processes but not the overall stability of OMSs. In this paper, we propose a thermodynamic approach to study equilibrium in multiphase systems, which can be sequentially enhanced by considering different defects and microstructures. We estimate the thermodynamic equilibrium by minimization the free energy of the whole multiphase system using a limited set of defects and microstructural objects for which the properties are calculated by DFT. As an example, we consider Y2O3+bcc Fe with vacancies in both the Y2O3 and bcc Fe phases, Y substitutions and O interstitials in Fe, Fe impurities and antisite defects in Y2O3. The output of these calculations is the thermal equilibrium concentration of all the defects for a particular temperature and composition. The results obtained confirmed the high temperature stability of yttria in iron. As a result, model development towards more accurate calculations is discussed.},

  doi          = {10.1088/0953-8984/27/30/305001},

  url          = {https://www.osti.gov/biblio/1214468},
  journal      = {Journal of Physics. Condensed Matter},

  issn         = {0953-8984},

  number       = 30,

  volume       = 27,

  place        = {United States},

  year         = {Tue Jul 07 00:00:00 EDT 2015},

  month        = {Tue Jul 07 00:00:00 EDT 2015}

}

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Title: Thermodynamic approach to the stability of multi-phase systems. Application to the Y2O3–Fe system

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Title: Thermodynamic approach to the stability of multi-phase systems. Application to the Y₂O₃–Fe system