A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure

Wu, Xueyang; Abdallah, Iman; Jiang, Wen; Ullberg, Robert S.; Phillpot, Simon R.; Couet, Adrien; Perepezko, John H.; Tonks, Michael R.

doi:10.1016/j.commatsci.2022.111996

A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure

Journal Article · Thu Dec 22 00:00:00 EST 2022 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2022.111996· OSTI ID:1906295

Wu, Xueyang ^[1]; ^[2]; ^[3]; Ullberg, Robert S. ^[4]; ^[4]; ^[2]; Perepezko, John H. ^[2]; ^[4]

Univ. of Florida, Gainesville, FL (United States); University of Florida
Univ. of Wisconsin, Madison, WI (United States)
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Univ. of Florida, Gainesville, FL (United States)

An electrochemical phase-field model has been developed to investigate the oxidation mechanisms of the 21-2N valve stainless steel alloy exposed to carbon dioxide at 973 K. Three oxide phases observed in oxidation experiments are included in the model: Mn₃O₄, Cr₂O₃, and MnCr₂O₄. Local charge neutrality and the conserved current condition are assumed to include the impact of the electric potential on oxidation, though it is found to be negligible when the system is electrically isolated. The sensitivity of the oxidation processes to the values of the diffusion mobilities is examined, and the oxidation rate is calibrated against experimental data by modifying the sensitive mobilities. We find that both inward oxygen and outward metal diffusion are important for oxidation. Furthermore, by investigating the impact of the order of the initial oxide layers, we find that Cr₂O₃ serves as a barrier to outward Mn diffusion. Moreover, controlling the initial oxide layer order can be used to limit oxidation.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Florida, Gainesville, FL (United States); University of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: EE0008459

OSTI ID:: 1906295

Alternate ID(s):: OSTI ID: 2475355

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 218; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

The growth and structure of oxide films formed on single crystal (100) and polycrystalline Cr between 550 and 900 °C Hussey, R. J.; Mitchell, D. F.; Graham, M. J. Materials and Corrosion/Werkstoffe und Korrosion, Vol. 38, Issue 10 https://doi.org/10.1002/maco.19870381005	journal	October 1987
Electronic transport in thermally grown Cr2O3 Park, J. -H.; Natesan, K. Oxidation of Metals, Vol. 33, Issue 1-2 https://doi.org/10.1007/BF00665668	journal	February 1990
Analysis of oxide layers on stainless steel (304, and 316) by conversion electron M�ssbauer spectrometry Nomura, Kiyoshi; Ujihira, Yusuke Journal of Materials Science, Vol. 25, Issue 3 https://doi.org/10.1007/BF01045379	journal	March 1990
An assessment of the Fe-O system Sundman, B. Journal of Phase Equilibria, Vol. 12, Issue 2 https://doi.org/10.1007/BF02645709	journal	April 1991
Thermodynamic assessment of the Mn-O system Wang, Mingsheng; Sundman, Bo Metallurgical Transactions B, Vol. 23, Issue 6 https://doi.org/10.1007/BF02656461	journal	December 1992
The compound energy model for ionic solutions with applications to solid oxides Barry, T. I.; Dinsdale, A. T.; Gisby, J. A. Journal of Phase Equilibria, Vol. 13, Issue 5 https://doi.org/10.1007/BF02665760	journal	October 1992
A Thermodynamic Evaluation of the Cr-Mn and Fe-Cr-Mn Systems Lee, Byeong-Joo Metallurgical and Materials Transactions A, Vol. 24, Issue 9 https://doi.org/10.1007/BF02666327	journal	September 1993
Corrosion of 9Cr Steel in CO2 at Intermediate Temperature I: Mechanism of Void-Induced Duplex Oxide Formation Rouillard, F.; Moine, G.; Martinelli, L. Oxidation of Metals, Vol. 77, Issue 1-2 https://doi.org/10.1007/s11085-011-9271-5	journal	September 2011
Effect of Element Diffusion Through Metallic Networks During Oxidation of Type 321 Stainless Steel Zeng, Z.; Natesan, K.; Cai, Z. Journal of Materials Engineering and Performance, Vol. 23, Issue 4 https://doi.org/10.1007/s11665-014-0909-8	journal	February 2014
Diffusion of chromium, manganese, and iron in MnCr2O4 spinel Gilewicz-Wolter, Jolanta; Dudała, Joanna; Żurek, Zbigniew Journal of Phase Equilibria and Diffusion, Vol. 26, Issue 5 https://doi.org/10.1007/s11669-005-0051-2	journal	September 2005
Thermodynamic Assessment of the Fe-Mn-O System Kjellqvist, Lina; Selleby, Malin Journal of Phase Equilibria and Diffusion, Vol. 31, Issue 2 https://doi.org/10.1007/s11669-009-9643-6	journal	February 2010
Ground state structures in ordered binary alloys with second neighbor interactions Allen, S. M.; Cahn, J. W. Acta Metallurgica, Vol. 20, Issue 3 https://doi.org/10.1016/0001-6160(72)90037-5	journal	March 1972
The electrical conductivity and thermoelectric power of Mn3O4 at high temperatures Metselaar, R.; Van Tol, R. E. J.; Piercy, P. Journal of Solid State Chemistry, Vol. 38, Issue 3 https://doi.org/10.1016/0022-4596(81)90064-5	journal	July 1981
Diffusional transport in MnO Kofstad, P. Solid State Ionics, Vol. 12 https://doi.org/10.1016/0167-2738(84)90136-X	journal	March 1984
Thermodynamically-consistent phase-field models for solidification Wang, S. -L.; Sekerka, R. F.; Wheeler, A. A. Physica D: Nonlinear Phenomena, Vol. 69, Issue 1-2 https://doi.org/10.1016/0167-2789(93)90189-8	journal	November 1993
SGTE data for pure elements Dinsdale, A. T. Calphad, Vol. 15, Issue 4 https://doi.org/10.1016/0364-5916(91)90030-N	journal	October 1991
Thermodynamic reevaluation of the C-O, Fe-O and Ni-O systems: Remodelling of the liquid, BCC and FCC phases Kowalski, M.; Spencer, P. J. Calphad, Vol. 19, Issue 3 https://doi.org/10.1016/0364-5916(95)00024-9	journal	September 1995
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The multiphase-field model with an integrated concept for modelling solute diffusion Tiaden, J.; Nestler, B.; Diepers, H. J. Physica D: Nonlinear Phenomena, Vol. 115, Issue 1-2 https://doi.org/10.1016/S0167-2789(97)00226-1	journal	April 1998
Thermo-Calc & DICTRA, computational tools for materials science Andersson, J-O; Helander, Thomas; Höglund, Lars Calphad, Vol. 26, Issue 2 https://doi.org/10.1016/S0364-5916(02)00037-8	journal	June 2002
A quantitative and thermodynamically consistent phase-field interpolation function for multi-phase systems Moelans, Nele Acta Materialia, Vol. 59, Issue 3 https://doi.org/10.1016/j.actamat.2010.10.038	journal	February 2011
Incorporating the CALPHAD sublattice approach of ordering into the phase-field model with finite interface dissipation Zhang, Lijun; Stratmann, Matthias; Du, Yong Acta Materialia, Vol. 88 https://doi.org/10.1016/j.actamat.2014.11.037	journal	April 2015
Development and verification of a phase-field model for the equilibrium thermodynamics of U-Pu-Zr Hirschhorn, Jacob; Tonks, Michael; Aitkaliyeva, Assel Annals of Nuclear Energy, Vol. 124 https://doi.org/10.1016/j.anucene.2018.10.029	journal	February 2019
Composition, structure and morphology of oxide layers formed on austenitic stainless steel by oxygen plasma immersion ion implantation Anandan, C.; Rajam, K. S. Applied Surface Science, Vol. 253, Issue 16 https://doi.org/10.1016/j.apsusc.2007.01.133	journal	June 2007
An introduction to phase-field modeling of microstructure evolution Moelans, Nele; Blanpain, Bart; Wollants, Patrick Calphad, Vol. 32, Issue 2 https://doi.org/10.1016/j.calphad.2007.11.003	journal	June 2008
Phase field modeling of V2O5 hot corrosion kinetics in thermal barrier coatings Abubakar, Abba Abdulhamid; Akhtar, Syed Sohail; Arif, Abul Fazal M. Computational Materials Science, Vol. 99 https://doi.org/10.1016/j.commatsci.2014.12.004	journal	March 2015
Rapid multiphase-field model development using a modular free energy based approach with automatic differentiation in MOOSE/MARMOT Schwen, D.; Aagesen, L. K.; Peterson, J. W. Computational Materials Science, Vol. 132 https://doi.org/10.1016/j.commatsci.2017.02.017	journal	May 2017
A quantitative phase-field model for crevice corrosion Xiao, Z. H.; Hu, S. Y.; Luo, J. L. Computational Materials Science, Vol. 149 https://doi.org/10.1016/j.commatsci.2018.03.011	journal	June 2018
The coupled current charge compensation model for zirconium alloy fuel cladding oxidation: I. Parabolic oxidation of zirconium alloys Couet, Adrien; Motta, Arthur T.; Ambard, Antoine Corrosion Science, Vol. 100 https://doi.org/10.1016/j.corsci.2015.07.003	journal	November 2015
A phase field model for simulating the pitting corrosion Mai, Weijie; Soghrati, Soheil; Buchheit, Rudolph G. Corrosion Science, Vol. 110 https://doi.org/10.1016/j.corsci.2016.04.001	journal	September 2016
Oxidation kinetics and microstructure evolution of high Mn stainless-steel alloy in CO2 at 700 °C Abdallah, Iman; Kim, Taeho; Wu, Xueyang Corrosion Science, Vol. 195 https://doi.org/10.1016/j.corsci.2021.110013	journal	February 2022
New phase field model for simulating galvanic and pitting corrosion processes Mai, Weijie; Soghrati, Soheil Electrochimica Acta, Vol. 260 https://doi.org/10.1016/j.electacta.2017.12.086	journal	January 2018
Thermodynamic assessment of the Cr–Mn–O system Kjellqvist, Lina; Selleby, Malin Journal of Alloys and Compounds, Vol. 507, Issue 1 https://doi.org/10.1016/j.jallcom.2010.04.252	journal	September 2010
Diffusion of iron in Cr2O3: polycrystals and thin films Sabioni, A. C. S.; Huntz, A. M.; Silva, F. Materials Science and Engineering: A, Vol. 392, Issue 1-2 https://doi.org/10.1016/j.msea.2004.09.033	journal	February 2005
A phase-field simulation of bridge formation process in a nanometer-scale switch Shibuta, Yasushi; Okajima, Yoshinao; Suzuki, Toshio Scripta Materialia, Vol. 55, Issue 12 https://doi.org/10.1016/j.scriptamat.2006.08.043	journal	December 2006
MOOSE: Enabling massively parallel multiphysics simulation Permann, Cody J.; Gaston, Derek R.; Andrš, David SoftwareX, Vol. 11 https://doi.org/10.1016/j.softx.2020.100430	journal	January 2020
Critical evaluation and thermodynamic modeling of the Mn–Cr–O system for the oxidation of SOFC interconnect Jung, I. Solid State Ionics, Vol. 177, Issue 7-8 https://doi.org/10.1016/j.ssi.2006.01.012	journal	March 2006
Phase-field model of pitting corrosion kinetics in metallic materials Ansari, Talha Qasim; Xiao, Zhihua; Hu, Shenyang npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0089-4	journal	July 2018
Phase field modeling for the morphological and microstructural evolution of metallic materials under environmental attack Ansari, Talha Qasim; Huang, Haitao; Shi, San-Qiang npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00612-7	journal	September 2021
Mechanical–chemical coupling phase-field modeling for inhomogeneous oxidation of zirconium induced by stress–oxidation interaction Lin, Chen; Ruan, Haihui; Shi, San-Qiang npj Materials Degradation, Vol. 4, Issue 1 https://doi.org/10.1038/s41529-020-00125-6	journal	August 2020
Electrical resistivity of steels and face-centered-cubic iron Bohnenkamp, Ulrich; Sandström, Rolf; Grimvall, Göran Journal of Applied Physics, Vol. 92, Issue 8 https://doi.org/10.1063/1.1502182	journal	October 2002
Calculation of Diffusion Penetration Curves for Surface and Grain Boundary Diffusion Fisher, J. C. Journal of Applied Physics, Vol. 22, Issue 1 https://doi.org/10.1063/1.1699825	journal	January 1951
Free Energy of a Nonuniform System. I. Interfacial Free Energy Cahn, John W.; Hilliard, John E. The Journal of Chemical Physics, Vol. 28, Issue 2 https://doi.org/10.1063/1.1744102	journal	February 1958
First study of manganese diffusion in Cr ₂ O ₃ polycrystals and thin films by SIMS Sabioni, A. C. S.; Huntz, A. M.; Borges, L. C. Philosophical Magazine, Vol. 87, Issue 12 https://doi.org/10.1080/14786430601120462	journal	March 2007
Electronic Screening at Metal Surfaces and the Connection with Physical Phenomena Liebsch, A. Physica Scripta, Vol. 35, Issue 3 https://doi.org/10.1088/0031-8949/35/3/022	journal	March 1987
Phase-field modeling of corrosion kinetics under dual-oxidants Wen, You-Hai; Chen, Long-Qing; Hawk, Jeffrey A. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 3 https://doi.org/10.1088/0965-0393/20/3/035013	journal	March 2012
Extended smoothed boundary method for solving partial differential equations with general boundary conditions on complex boundaries Yu, Hui-Chia; Chen, Hsun-Yi; Thornton, K. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 7 https://doi.org/10.1088/0965-0393/20/7/075008	journal	September 2012
Space Charge in Ionic Crystals. I. General Approach with Application to NaCl Kliewer, K. L.; Koehler, J. S. Physical Review, Vol. 140, Issue 4A https://doi.org/10.1103/PhysRev.140.A1226	journal	November 1965
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Phase-field model of oxidation: Kinetics Kim, Kyoungdoc; Sherman, Quentin C.; Aagesen, Larry K. Physical Review E, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevE.101.022802	journal	February 2020
Phase-field model for binary alloys Kim, Seong Gyoon; Kim, Won Tae; Suzuki, Toshio Physical Review E, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevE.60.7186	journal	December 1999
Phase field modeling of electrochemistry. I. Equilibrium Guyer, J. E.; Boettinger, W. J.; Warren, J. A. Physical Review E, Vol. 69, Issue 2 https://doi.org/10.1103/PhysRevE.69.021603	journal	February 2004
Phase field modeling of electrochemistry. II. Kinetics Guyer, J. E.; Boettinger, W. J.; Warren, J. A. Physical Review E, Vol. 69, Issue 2 https://doi.org/10.1103/PhysRevE.69.021604	journal	February 2004
Quantitative phase-field modeling of dendritic electrodeposition Cogswell, Daniel A. Physical Review E, Vol. 92, Issue 1 https://doi.org/10.1103/PhysRevE.92.011301	journal	July 2015
Phase-field model of oxidation: Equilibrium Sherman, Q. C.; Voorhees, P. W. Physical Review E, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevE.95.032801	journal	March 2017
Beitrag zur Theorie des Anlaufvorgangs Wagner, Carl Zeitschrift für Physikalische Chemie, Vol. 21B, Issue 1 https://doi.org/10.1515/zpch-1933-2105	journal	February 1933
Oxidation of Metallic Materials in Simulated CO₂/H₂O-Rich Service Environments Relevant to an Oxyfuel Plant Quadakkers, W. Joe; Olszewski, T.; Piron-Abellan, J. Materials Science Forum, Vol. 696 https://doi.org/10.4028/www.scientific.net/MSF.696.194	journal	September 2011

Similar Records

Oxidation kinetics and microstructure evolution of high Mn stainless-steel alloy in CO₂ at 700 °C

Journal Article · Fri Dec 10 19:00:00 EST 2021 · Corrosion Science · OSTI ID:1838241

Sulfidation properties of an Fe-26. 4Cr-8Al-6Mn alloy at 973 and 1,073 K in H sub 2 S-H sub 2 atmospheres, 10 sup minus 4 le P sub S sub 2 le 10 sup 2 Pa

Journal Article · Mon Jun 01 00:00:00 EDT 1992 · Oxidation of Metals; (United States) · OSTI ID:7266952

Related Subjects

36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
Electrochemistry
Oxidation
Phase-field modeling
Phase-field modeling
Electrochemistry
Stainless steel
Oxidation
Stainless steel

A phase-field study of stainless-steel oxidation from high-temperature carbon dioxide exposure

Citation Formats

References (58)

Similar Records

Related Subjects