Integrated computational materials engineering of corrosion resistant alloys
Abstract
Structure, composition and surface properties dictate corrosion resistance in any given environment. The degrees of freedom in alloy design are too numerous in emerging materials such as high entropy alloys and bulk metallic glasses for the use of high-throughput methods or trial and error. We review three domains of knowledge that can be applied towards the goal of corrosion resistant alloy (CRA) design: (a) the aggregation of knowledge gained through experience in developing CRAs empirically, (b) data-driven approaches that use descriptive metrics for alloy composition optimization, and (c) first-principles models of elementary processes that regulate corrosion informed by theory and inspired by phenomenological models in the literature. A path forward for integrated computational materials engineering (ICME) of CRAs that unites these three knowledge domains is introduced.
- Authors:
-
- The Ohio State Univ., Columbus, OH (United States); DNV GL Columbus Inc., Dublin, OH (United States)
- QuesTek Innovations LLC, Evanston, IL (United States)
- The Ohio State Univ., Columbus, OH (United States)
- Univ. of Virginia, Charlottesville, VA (United States)
- Publication Date:
- Research Org.:
- The Ohio State Univ., Columbus, OH (United States). Energy Frontier Research Center (EFRC) Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1470156
- Grant/Contract Number:
- SC0016584
- Resource Type:
- Accepted Manuscript
- Journal Name:
- npj Materials Degradation
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2397-2106
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 42 ENGINEERING
Citation Formats
Taylor, Christopher D., Lu, Pin, Saal, James, Frankel, G. S., and Scully, J. R. Integrated computational materials engineering of corrosion resistant alloys. United States: N. p., 2018.
Web. doi:10.1038/s41529-018-0027-4.
Taylor, Christopher D., Lu, Pin, Saal, James, Frankel, G. S., & Scully, J. R. Integrated computational materials engineering of corrosion resistant alloys. United States. https://doi.org/10.1038/s41529-018-0027-4
Taylor, Christopher D., Lu, Pin, Saal, James, Frankel, G. S., and Scully, J. R. Tue .
"Integrated computational materials engineering of corrosion resistant alloys". United States. https://doi.org/10.1038/s41529-018-0027-4. https://www.osti.gov/servlets/purl/1470156.
@article{osti_1470156,
title = {Integrated computational materials engineering of corrosion resistant alloys},
author = {Taylor, Christopher D. and Lu, Pin and Saal, James and Frankel, G. S. and Scully, J. R.},
abstractNote = {Structure, composition and surface properties dictate corrosion resistance in any given environment. The degrees of freedom in alloy design are too numerous in emerging materials such as high entropy alloys and bulk metallic glasses for the use of high-throughput methods or trial and error. We review three domains of knowledge that can be applied towards the goal of corrosion resistant alloy (CRA) design: (a) the aggregation of knowledge gained through experience in developing CRAs empirically, (b) data-driven approaches that use descriptive metrics for alloy composition optimization, and (c) first-principles models of elementary processes that regulate corrosion informed by theory and inspired by phenomenological models in the literature. A path forward for integrated computational materials engineering (ICME) of CRAs that unites these three knowledge domains is introduced.},
doi = {10.1038/s41529-018-0027-4},
journal = {npj Materials Degradation},
number = 1,
volume = 2,
place = {United States},
year = {Tue Feb 20 00:00:00 EST 2018},
month = {Tue Feb 20 00:00:00 EST 2018}
}
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Works referenced in this record:
2005 W.R. Whitney Award Lecture: Corrosion Stability of Polymer-Coated Metals—New Concepts Based on Fundamental Understanding
journal, December 2005
- Stratmann, M.
- CORROSION, Vol. 61, Issue 12
The dissolution and passivation kinetics of stainless alloys containing molybdenum—1. Coulometric studies of FeCr and FeCrMo alloys
journal, January 1985
- Newman, R. C.
- Corrosion Science, Vol. 25, Issue 5
Dimer saddle point searches to determine the reactivity of formate on Cu(111)
journal, August 2008
- Mei, D.; Xu, L.; Henkelman, G.
- Journal of Catalysis, Vol. 258, Issue 1
The Influence of Iron, Manganese, and Zirconium on the Corrosion of Magnesium: An Artificial Neural Network Approach
journal, February 2015
- Simanjuntak, S.; Cavanaugh, M. K.; Gandel, D. S.
- CORROSION, Vol. 71, Issue 2
Correlation Between Surface Chemistry and Electrocatalytic Properties of Monodisperse PtxNi1-x Nanoparticles
journal, November 2010
- Wang, Chao; Chi, Miaofang; Wang, Guofeng
- Advanced Functional Materials, Vol. 21, Issue 1, p. 147-152
A Point Defect Model for Anodic Passive Films
journal, January 1981
- Lin, L. F.
- Journal of The Electrochemical Society, Vol. 128, Issue 6
Prevention of crevice corrosion by coupling to more noble materials?
journal, April 1998
- Turnbull, A.
- Corrosion Science, Vol. 40, Issue 4-5
The Effect of the Amorphous and Crystalline States on Preferential Corrosion of Hf from a Cu75Hf20Dy05 Alloy
journal, February 2012
- Horton, D. J.; Scully, J. R.
- Metallurgical and Materials Transactions A, Vol. 43, Issue 8
Corrosion of high entropy alloys
journal, August 2017
- Qiu, Yao; Thomas, Sebastian; Gibson, Mark A.
- npj Materials Degradation, Vol. 1, Issue 1
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009
- Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
- The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
Perspective—Localized Corrosion: Passive Film Breakdown vs Pit Growth Stability
journal, January 2017
- Frankel, G. S.; Li, Tianshu; Scully, J. R.
- Journal of The Electrochemical Society, Vol. 164, Issue 4
A more general method for ranking the enrichment of alloying elements in passivation films
journal, March 2004
- Castle, J. E.; Asami, K.
- Surface and Interface Analysis, Vol. 36, Issue 3
Embrittlement of interfaces by solute segregation
journal, January 1989
- Rice, James R.; Wang, Jian-Sheng
- Materials Science and Engineering: A, Vol. 107
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
Alloying and Processing Effects on the Aqueous Corrosion Behavior of High-Entropy Alloys
journal, February 2014
- Tang, Zhi; Huang, Lu; He, Wei
- Entropy, Vol. 16, Issue 2
High-Entropy Alloys: A Critical Review
journal, April 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Materials Research Letters, Vol. 2, Issue 3
Transport Processes and the Mechanism of Pitting of Metals
journal, January 1976
- Galvele, Jose R.
- Journal of The Electrochemical Society, Vol. 123, Issue 4
A Surface Charge Model of Corrosion Pit Initiation and of Protection by Surface Alloying
journal, January 1999
- McCafferty, E.
- Journal of The Electrochemical Society, Vol. 146, Issue 8
Localized Corrosion Resistance of Fe-Cr-Mo-W-B-C Bulk Metallic Glasses Containing Mn+Si or Y in Neutral and Acidified Chloride Solutions
journal, January 2010
- Huang, R.; Horton, D. J.; Bocher, F.
- CORROSION, Vol. 66, Issue 3
First principles assessment of metal/oxide interface adhesion
journal, April 2008
- Jiang, Yong; Smith, John R.; Evans, Anthony G.
- Applied Physics Letters, Vol. 92, Issue 14
Defect behavior in oxides: Insights from modern atomistic simulation methods
journal, December 2013
- Uberuaga, Blas Pedro; Andersson, David A.; Stanek, Christopher R.
- Current Opinion in Solid State and Materials Science, Vol. 17, Issue 6
Morphology of corroded surfaces: Contribution of cellular automaton modelling
journal, January 2011
- di Caprio, D.; Vautrin-Ul, C.; Stafiej, J.
- Corrosion Science, Vol. 53, Issue 1
Implications of internal cathodic reactions for crevice attack of stainless steels in chloride environments
journal, January 1997
- Turnbull, A.
- British Corrosion Journal, Vol. 32, Issue 4
Computational Design of Hierarchically Structured Materials
journal, August 1997
- Olson, G. B.
- Science, Vol. 277, Issue 5330
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Repassivation of Pits in Aluminum Thin Films
journal, January 1996
- Frankel, G. S.
- Journal of The Electrochemical Society, Vol. 143, Issue 6
Density functional theory in surface chemistry and catalysis
journal, January 2011
- Norskov, J. K.; Abild-Pedersen, F.; Studt, F.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 3
Pourbaix Diagrams for the Ternary System of Iron-Chromium-Nickel
journal, November 1999
- Beverskog, B.; Puigdomenech, I.
- CORROSION, Vol. 55, Issue 11
Reduced yield stress for zirconium exposed to iodine: reactive force field simulation
journal, November 2014
- Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri CT
- Advanced Modeling and Simulation in Engineering Sciences, Vol. 1, Issue 1
Corrosion informatics: an integrated approach to modelling corrosion
journal, March 2015
- Taylor, C. D.
- Corrosion Engineering, Science and Technology, Vol. 50, Issue 7
Sudden Onset of Pitting Corrosion on Stainless Steel as a Critical Phenomenon
journal, August 2004
- Punckt, C.
- Science, Vol. 305, Issue 5687
Leveraging Gibbs Ensemble Molecular Dynamics and Hybrid Monte Carlo/Molecular Dynamics for Efficient Study of Phase Equilibria
journal, October 2016
- Gartner, Thomas E.; Epps, Thomas H.; Jayaraman, Arthi
- Journal of Chemical Theory and Computation, Vol. 12, Issue 11
A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014
- Gludovatz, B.; Hohenwarter, A.; Catoor, D.
- Science, Vol. 345, Issue 6201
Rational Development of Ternary Alloy Electrocatalysts
journal, June 2012
- Wang, Chao; Li, Dongguo; Chi, Miaofang
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 12
Numerical modelling of the galvanic coupling in aluminium alloys: A discussion on the application of local probe techniques
journal, January 2010
- Murer, Nicolas; Oltra, Roland; Vuillemin, Bruno
- Corrosion Science, Vol. 52, Issue 1
The Effect of Arsenic on the Dealloying of α-Brass
journal, January 1982
- Pryor, M. J.
- Journal of The Electrochemical Society, Vol. 129, Issue 10
Literature Review of Commercially Available Alloys That Have Potential as Low-Cost, Corrosion-Resistant Concrete Reinforcement
journal, August 2010
- Presuel-Moreno, F.; Scully, J. R.; Sharp, S. R.
- CORROSION, Vol. 66, Issue 8
An Atomistic Description of Dealloying
journal, January 2004
- Erlebacher, Jonah
- Journal of The Electrochemical Society, Vol. 151, Issue 10
Identification of bulk oxide defects in an electrochemical environment
journal, January 2015
- Todorova, Mira; Neugebauer, Jörg
- Faraday Discussions, Vol. 180
Localised corrosion: general discussion
journal, January 2015
- Frankel, Gerald; Thornton, Geoffrey; Street, Steven
- Faraday Discussions, Vol. 180
Ab initio calculations of the uranium–hydrogen system: Thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3
journal, February 2010
- Taylor, Christopher D.; Lookman, Turab; Lillard, R. Scott
- Acta Materialia, Vol. 58, Issue 3
TCHEA1: A Thermodynamic Database Not Limited for “High Entropy” Alloys
journal, July 2017
- Mao, Huahai; Chen, Hai-Lin; Chen, Qing
- Journal of Phase Equilibria and Diffusion, Vol. 38, Issue 4
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014
- Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
- The Journal of Chemical Physics, Vol. 140, Issue 8
Passivity breakdown and stress corrosion cracking of stainless steel
journal, January 2007
- Shibata, Toshio
- Corrosion Science, Vol. 49, Issue 1
Computational materials design and engineering
journal, April 2009
- Kuehmann, C. J.; Olson, G. B.
- Materials Science and Technology, Vol. 25, Issue 4
Application of the Pitting Resistance Equivalent Concept to Some Highly Alloyed Austenitic Stainless Steels
journal, February 1998
- Jargelius-Pettersson, R. F. A.
- CORROSION, Vol. 54, Issue 2
Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH 2 ⇌ CH + H on Ni(111) as a case study
journal, December 2015
- Sun, Geng; Jiang, Hong
- The Journal of Chemical Physics, Vol. 143, Issue 23
Investigation of structure and composition control over active dissolution of Fe–Tc binary metallic waste forms by off-lattice kinetic Monte Carlo simulation
journal, March 2013
- Taylor, Christopher D.; Liu, Xiang-Yang
- Journal of Nuclear Materials, Vol. 434, Issue 1-3
A Percolation Model for Passivation in Stainless Steels
journal, January 1986
- Sieradzki, K.
- Journal of The Electrochemical Society, Vol. 133, Issue 9
Influence of Mn and Zr on the Corrosion of Al-Free Mg Alloys: Part 2—Impact of Mn and Zr on Mg Alloy Electrochemistry and Corrosion
journal, August 2013
- Gandel, D. S.; Easton, M. A.; Gibson, M. A.
- CORROSION, Vol. 69, Issue 8
Work function, electronegativity, and electrochemical behaviour of metals
journal, September 1972
- Trasatti, Sergio
- Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 39, Issue 1
Theoretical approach to corrosion resistivity of alloys
journal, November 1987
- Seo, Masahiro.; Sato, Norio.
- Langmuir, Vol. 3, Issue 6
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
journal, September 2006
- Hafner, Jürgen; Wolverton, Christopher; Ceder, Gerbrand
- MRS Bulletin, Vol. 31, Issue 9
Relationship between the parting limit for de-alloying and a particular geometric high-density site percolation threshold
journal, July 2009
- Artymowicz, D. M.; Erlebacher, J.; Newman, R. C.
- Philosophical Magazine, Vol. 89, Issue 21
Delamination Resistant Zinc Alloys: Simple Concept and Results on the System Zinc-Magnesium
journal, July 2003
- Hausbrand, René; Stratmann, Martin; Rohwerder, Michael
- steel research international, Vol. 74, Issue 7
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
A spatiotemporal model of interactions among metastable pits and the transition to pitting corrosion
journal, October 2005
- Organ, Levent; Scully, John R.; Mikhailov, A. S.
- Electrochimica Acta, Vol. 51, Issue 2
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
An alternate explanation for the abrupt current increase at the pitting potential
journal, February 2008
- Scully, J. R.; Budiansky, N. D.; Tiwary, Y.
- Corrosion Science, Vol. 50, Issue 2
A general model for the repassivation potential as a function of multiple aqueous species. 2. Effect of oxyanions on localized corrosion of Fe–Ni–Cr–Mo–W–N alloys
journal, December 2008
- Anderko, A.; Sridhar, N.; Jakab, M. A.
- Corrosion Science, Vol. 50, Issue 12
Localized Corrosion of Al-Based Amorphous-Nanocrystalline Alloys with Solute-Lean Nanocrystals: Pit Stabilization
journal, January 2008
- Lucente, Ashley M.; Scully, John R.
- Journal of The Electrochemical Society, Vol. 155, Issue 5
On some fundamental factors in the effect of alloying elements on passivation of alloys
journal, December 1994
- Marcus, P.
- Corrosion Science, Vol. 36, Issue 12
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013
- Saal, James E.; Kirklin, Scott; Aykol, Muratahan
- JOM, Vol. 65, Issue 11
The passivity of iron-chromium alloys
journal, January 1989
- Kirchheim, R.; Heine, B.; Fischmeister, H.
- Corrosion Science, Vol. 29, Issue 7
Challenges in computational materials science: Multiple scales, multi-physics and evolving discontinuities
journal, July 2008
- de Borst, René
- Computational Materials Science, Vol. 43, Issue 1
Phase-field modeling of corrosion kinetics under dual-oxidants
journal, March 2012
- Wen, You-Hai; Chen, Long-Qing; Hawk, Jeffrey A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 3
Graph Theory and the Passivity of Iron-Chromium Binary Alloys
journal, January 1999
- McCafferty, E.
- Electrochemical and Solid-State Letters, Vol. 3, Issue 1
On the Pitting Resistance of Sputter-Deposited Aluminum Alloys
journal, January 1993
- Frankel, G. S.
- Journal of The Electrochemical Society, Vol. 140, Issue 8
The anodic dissolution and passivation of NiCrFe alloys studied by ESCA
journal, May 1992
- Marcus, P.; Grimal, J. M.
- Corrosion Science, Vol. 33, Issue 5
Electrochemical investigations of pitting corrosion
journal, January 1973
- Herbsleb, Günter; Schwenk, Wilhelm
- Corrosion Science, Vol. 13, Issue 10
Introduction to Solid State Physics
journal, June 1967
- Kittel, Charles; Holcomb, Donald F.
- American Journal of Physics, Vol. 35, Issue 6
Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017
- Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F.
- Science, Vol. 355, Issue 6321
Lewis Acid/Lewis Base Effects in Corrosion and Polymer Adhesion at Aluminum Surfaces
journal, January 2003
- McCafferty, E.
- Journal of The Electrochemical Society, Vol. 150, Issue 7
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
journal, August 2012
- Letchworth-Weaver, Kendra; Arias, T. A.
- Physical Review B, Vol. 86, Issue 7
Metal desorption from Fe(110) and its alloyed surfaces
journal, October 2013
- Pham, Hieu H.; Taylor, Christopher D.; Henson, Neil J.
- Chemical Physics Letters, Vol. 585
Metastable Pitting of Stainless Steel
journal, July 1987
- Frankel, G. S.; Stockert, L.; Hunkeler, F.
- CORROSION, Vol. 43, Issue 7
1989 Whitney Award Lecture: Toward a More Fundamental Understanding of Corrosion Processes
journal, May 1989
- Sato, Norio
- CORROSION, Vol. 45, Issue 5
On the Low-Temperature Oxidation and Ultrathin Oxide Growth on Zirconium in the Presence of Atomic Oxygen: A Modeling Study
journal, October 2008
- Sankaranarayanan, Subramanian K. R. S.; Ramanathan, Shriram
- The Journal of Physical Chemistry C, Vol. 112, Issue 46
Introduction to solid state physics: by A. Aharony and O. Entin-Wohlman, Singapore, World Scientific, 2018, 640 pp., $148.00 (hardback), ISBN: 978-981-3272-24-8. Scope: textbook. Level: undergraduate, advanced undergraduate.
journal, July 2020
- Shiroka, Toni
- Contemporary Physics, Vol. 61, Issue 3
Localized Corrosion Resistance of Fe-Cr-Mo-W-B-C Bulk Metallic Glasses Containing Mn+Si or Y in Neutral and Acidified Chloride Solutions
journal, March 2010
- Huang, R.; Horton, D. J.; Bocher, F.
- CORROSION, Vol. 66, Issue 3
Introduction to solid state physics
journal, January 1957
- Woolley, J. C.
- Journal of the Mechanics and Physics of Solids, Vol. 6, Issue 1
A Point Defect Model for Anodic Passive Films: III . Impedance Response
journal, September 1982
- Chao, C. Y.; Lin, L. F.; Macdonald, D. D.
- Journal of The Electrochemical Society, Vol. 129, Issue 9
High-Entropy Alloys: A Critical Review
text, January 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Taylor & Francis
Sudden Onset of Pitting Corrosion on Stainless Steel as a Critical Phenomenon.
journal, November 2004
- Punckt, C.; Boelscher, M.; Rotermund, H. H.
- ChemInform, Vol. 35, Issue 44
Introduction to Solid State Physics
journal, June 1957
- Kittel, Charles; Hellwarth, R. W.
- Physics Today, Vol. 10, Issue 6
A Point Defect Model for Anodic Passive Films
journal, January 1981
- Chao, C. Y.
- Journal of The Electrochemical Society, Vol. 128, Issue 6
Alloying and Processing Effects on the Aqueous Corrosion Behavior of High-Entropy Alloys
text, January 2014
- Tang, Zhi; Huang, Lu; He, Wei
- MDPI
High-Entropy Alloys: A Critical Review
text, January 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Taylor & Francis
Works referencing / citing this record:
Modeling the structure and thermodynamics of high-entropy alloys
journal, July 2018
- Widom, Michael
- Journal of Materials Research, Vol. 33, Issue 19