Predicting and Controlling Corrosion

Executive Summary

We are developing a new capability for predicting the early onset of galvanic corrosion and hydriding of metals by integrating multiscale simulations, advanced characterization, and data science. These tools will address key shortcomings in current empirical corrosion models to create a comprehensive, physics-based model of corrosion initiation in support of stockpile stewardship and other national security missions.

Publications, Presentations, and Patents

Park, J.M., Zhao, Y., Voisin, T., Lee, D.H., Komazaki, S.I., Ko, Y., Kim, D.I., Suh, J.Y., Han, H.N., Wang, Y.M. and Ramamurty, U. “Hydrogen uptake and its influence in selective laser melted austenitic stainless steel: A nanoindentation study,” Scripta Materialia, 194, 113718 (2021): LLNL-JRNL-809832.

Voisin, Thomas, Jean-Baptiste Forien, Aurelien Perron, Sylvie Aubry, Nicolas Bertin, Amit Samanta, Alexander Baker, and Y. Morris Wang. “New insights on cellular structures strengthening mechanisms and thermal stability of an austenitic stainless steel fabricated by laser powder-bed-fusion,” Acta Materialia, 203, 116476 (2021): LLNL-JRNL-809833.

Antonov, Stoichko, Rongpei Shi, Dian Li, Zachary Kloenne, Yufeng Zheng, Hamish L. Fraser, Dierk Raabe, and Baptiste Gault. “Nucleation and growth of α phase in a metastable β-Titanium Ti-5Al-5Mo-5V-3Cr alloy: Influence from the nano-scale, ordered-orthorhombic O phase and α compositional evolution,” Scripta Materialia 194, 113672 (2021).

Shi, Rongpei, Yipeng Gao, Dian Li, Wenrui Zhao, and Yufeng Zheng. “Recent Advances in the Design of Novel Beta-Titanium Alloys using Integrated Theory, Computer Simulation and Advanced Characterization,” Advanced Engineering Materials, 23, 2100152 (2021).

Zhu, Yakun, Digby D. Macdonald, Jie Yang, Jie Qiu, and George R. Engelhardt. “The Corrosion of Carbon Steel in Concrete. Part II: Literature Survey and Analysis of Existing Data on Chloride Threshold,” Corrosion Science, 185, 109439 (2021):  LLNL-JRNL-814988.

Zhu, Yakun, Digby D. Macdonald, Jie Qiu, and Mirna Urquidi-Macdonald. “The Corrosion of Rebar in Concrete. Part III: Artificial Neural Network Analysis of Chloride Threshold Data,” Corrosion Science, 185, 109438 (2021): LLNL-JRNL-814989.

Macdonald, Digby D., Yakun Zhu, Jie Yang, Jie Qiu, George R. Engelhardt, Alberto Sagüés, Li Sun, and Zhe Xiong. "Corrosion of rebar in concrete. Part IV. On the theoretical basis of the chloride threshold," Corrosion Science 185, 109460 (2021): LLNL-JRNL-821823.

Goldman, N., Kweon, K.E., Sadigh, B., Heo, T.W., Lindsey, R.K., Pham, C.H., Fried, L.E., Aradi, B., Holliday, K., Jeffries, J.R. and Wood, B.C. “Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields,” J. Chem. Theory Comput., 17, 4435, (2021): LLNL-JRNL-819272.

Gupta, Verena Kristin, Bálint Aradi, Kyoung Kweon, Nathan Keilbart, Nir Goldman, Thomas Frauenheim, and Jolla Kullgren. “Using DFTB to Model Photocatalytic Anatase-Rutile TiO₂ Nanocrystalline Interfaces and their Band Gap Alignment,” J. Chem. Theory Comput., 17, 5239 (2021): LLNL-JRNL-821652.

Sen-Britain, Shohini T., Nathan D. Keilbart, Kyoung E. Kweon, Tuan Anh Pham, Chris A. Orme, Brandon C. Wood, and Art J. Nelson. “Transformations of Ti-5Al-5V-5Cr-3Mo powders due to recycling in laser powder bed fusion: A surface analytical approach,” Applied Surface Science, 564, 150433 (2021): LLNL-JRNL-815876.

Smart, Tyler J., Kejun Li, Junqing Xu, and Yuan Ping. "Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride," npj Computational Materials, 7, 59 (2021): LLNL-JRNL-820110.

Smart, Tyler J., Valentin Urena Baltazar, Mingpeng Chen, Bin Yao, Kiley Mayford, Frank Bridges, Yat Li, and Yuan Ping. "The Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons," Chem. Mat., 33, 4390 (2021): LLNL-JRNL-820109.

Smart, Tyler J., Hiroyuki Takenaka, Tuan Anh Pham, Liang Z. Tan, Jin Z. Zhang, Tadashi Ogitsu, and Yuan Ping. "Reinforcing Defect Tolerance with Ligands at the Surface of Lead-Halide Perovskites," J. Phys. Chem. Lett., 12, 6299 (2021).

Bertsch, K. M., A. Nagao, B. Rankouhi, B. Kuehl, and D. J. Thoma. “Hydrogen embrittlement of additively manufactured austenitic stainless steel 316 L,” Corros. Sci. 192, 109790 (2021): LLNL-JRNL-821384.

Smart, T.J., and Ping. Y, “Computational Design of Quantum Defects in Two Dimensions,” Accepted in npj Comp. Sci: LLNL-JRNL-820403.

Chapman, J., Goldman, N., Wood, B. C. “A Physically-informed Graph-based Order Parameter for the Universal Characterization of Atomic Structures,” npj Comput. Mater., in review. LLNL-JRNL-823450.

S. T. Sen-Britain, N. D. Keilbart, K. E. Kweon, T. A. Pham, C. A. Orme, B. C. Wood, A. J. Nelson, Chapter 5. “Characterization of Surface Oxide Chemistry of New and Recycled Ti-Al Alloy Powders used in Laser Powder Bed Fusion Additive Manufacturing,” Student Thesis, 2020: LLNL-TH-812982.

K. Bushick and B.C. Wood, “Data-driven approaches for interpretable NMR simulations: Probing local disorder in native oxide films on Ti,” Technical Report (2021); LLNL-MI-826513.

L. Eggart, R. Pandey, and B.C. Wood, “Chemistry and Stability of Al Surfaces in Corrosive Environment,” Technical Report (2021); LLNL-MI-820106.

B. C. Wood, “Application of High-performance Computing to Metal Interfaces for Hydrogen Storage and Production.” International Hydrogen Conference, 2020; LLNL-ABS-803978.

S. T. Sen-Britain, N. D. Keilbart, K. E. Kweon, T. A. Pham, C. A. Orme, B. C. Wood, A. J. Nelson, “Characterization of Surface Oxide Chemistry of New and Recycled Ti-Al Alloy Powders used in Laser Powder Bed Fusion Additive Manufacturing.” 2020: LLNL-PRES-813152.

Brandon C Wood, “Corrosion and Degradation Modeling at LLNL.” Presentation to Army, 2020: LLNL-PRES-815094.

N. Goldman, “Development of a Machine-Learned Density Functional Tight Binding Model for Bulk and Surface Chemistry.” 2020: LLNL-PRES-806063.

B. C. Wood, “High Performance Computing for Predicting Materials Performance and Durability.” GS Seminar: 2020LLNL-PRES-802820.

Thomas Voisin, Zhen Qi, Yuliang Zhang, Rongpei Shi, Josh Kacher, Ibo Matthews, Brandon Wood, Y. Morris Wang, “High performance AM stainless steel 316L under corrosive environment.” TMS 2021: LLNL-PRES-820317.

S. E. Weitzner, L. M. Eggart, T. A. Pham, B. C. Wood, “Hybrid Quantum–Classical Simulations of Metal Corrosion in Aqueous Environments.” TMS 6th World Congress on Integrated Computational Materials Engineering, 2000: LLNL-ABS-814525.

Kaila M Bertsch, “Hydrogen trapping at grain boundaries and dislocation structures in additively-manufactured 316L austenitic stainless steels with hierarchical microstructures.” TMS 2021.

N. Goldman, “Machine Learning Approaches for Simulations of Reactive Materials.” 2000: LLNL-PRES-805663.

R. Shi, S. Weitzner, T. Hsu, X. Chen, T. W. Heo, T. A. Pham, C. Orme, M. Wang, B. Wood, “Multi-scale simulations of crystallographic facet-orientation dependent corrosion behavior in metallic alloys.” The 6th World Congress on Integrated Computational Materials Engineering (ICME 2021): LLNL-ABS-814827.

T. Voisin, J. B. Forien, A. Perron, S. Aubry, N. Bertin, A. Samanta, A. A. Baker, Y. M. Wang, “New insights on cellular structures strengthening mechanisms and thermal stability of L-PBF stainless steel 316L.” TMS2021: LLNL-PRES-820374.

P. Xiao, B. Wood, “Oxide scale evolution on binary alloys: kinetics from first principles.” ECS PRiME 2020, LLNL-PRES-814593.

B. C. Wood, Y. M. Wang, “Predicting Corrosion: A New LLNL Strategic Initiative.” Presentation to Navy 2020: LLNL-PRES-813650.

B. C. Wood, M. Wang, “Predicting and Controlling Corrosion: Mid-term Review.” 2020: LLNL-PRES-809185

T. Voisin, J. B. Forien, A. Perron, Z. Qi, B. Wood, Y. M. Wang, “Strengthening effect and thermal stability of sub-grain solidification structures in L-PBF stainless steel 316L.” 2020: LLNL-POST-805102.

T. Hsu, P. Xiao, X. Chen, B. Wood, “Surrogate Modeling with Uncertainty Prediction for Efficient Global Sampling in Atomic Configuration Space World Congress on Integrated Computational Materials Engineering.” 2020: LLNL-ABS-814486.

Kaila M Bertsch, “The influence of hydrogen on microstructural evolution, mechanical response and failure in additively-manufactured 316L austenitic stainless steels with hierarchical microstructures.” International Hydrogen Conference 2020: LLNL-ABS-815189.

B. C. Wood, “Understanding Corrosion Initiation from Physics-based Multiscale Modeling.” NIST Seminar, 2020: LLNL-PRES-814388.

N. D. Keilbart, K. E. Kweon, N. Goldman, B. C. Wood, “Understanding Hydrogen Transport through TiO2 Passive Layer from First Principles.” International Hydrogen Conference 2020: LLNL-ABS-804443.

Yakun Zhu, "Statistical Analysis and Artificial Neural Network Prediction of Chloride Threshold for Rebar Corrosion." NACE CORROSION 2021 Conference & Expo (2021); LLNL-ABS-817485.

Chapman, J., Kweon, K.E., and N. Goldman. “Understanding Hydrogen Diffusivity in Amorphous Titania: Bridging Quantum and Classical Descriptions with Graph Theory.” MDPI 1st Corrosion and Materials Degradation Web Conference (2021); LLNL-PRES-822271.

L. Eggart, R. Pandey, and B.C. Wood, “The Onset of Electrochemical Corrosion: A Physics-Based Approach.” MTU Department Seminar (2020); LLNL-PRES-812949.