材料腐蚀集成计算与应用研究进展

张昊, 纪毓成, 黄奕萱, 姚晨阳, 陈迪灏, 董超芳

装备环境工程 ›› 2026, Vol. 23 ›› Issue (3) : 82-95.

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装备环境工程 ›› 2026, Vol. 23 ›› Issue (3) : 82-95. DOI: 10.7643/issn.1672-9242.2026.03.010
专刊——装备服役环境与性能试验

材料腐蚀集成计算与应用研究进展

  • 张昊1, 纪毓成1, 黄奕萱1, 姚晨阳1, 陈迪灏2, 董超芳1,*
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Advances in Integrated Computational Modeling and Applications for Material Corrosion

  • ZHANG Hao1, JI Yucheng1, HUANG Yixuan1, YAO Chenyang1, CHEN Dihao2, DONG Chaofang1,*
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摘要

综述了腐蚀研究中的理论计算方法及其发展趋势,并通过3个方面的具体应用实例进行了阐述。首先从多尺度建模的角度出发,详细分析了氢脆的多尺度建模与计算,钝化的生长和点蚀模型以及钝化膜性质的计算研究,并进一步探讨了人工智能技术结合腐蚀集成计算方法在预测腐蚀程度和设计新型耐蚀材料中的潜力。人工智能的快速发展,将成为腐蚀大数据与腐蚀集成计算之间的桥梁,在坚实的数据基础设施的前提下,将实现腐蚀集成计算更高效的发展。

Abstract

The work aims to review the theoretical and computational methods and their development trends in corrosion research and make elaboration through three specific application examples. From the perspective of multiscale modeling, the multiscale modeling and simulation of hydrogen embrittlement, models for passive film growth and pitting corrosion, as well as computational investigations of passive film properties were analyzed in detail. Furthermore, the potential of integrating artificial intelligence with integrated computational corrosion engineering for predicting corrosion severity and designing new corrosion-resistant materials was investigated. The rapid advancement of artificial intelligence is expected to serve as a bridge between corrosion big data and integrated computational corrosion engineering, enabling more efficient development of the latter, provided that a robust data infrastructure is established.

关键词

腐蚀 / 模拟 / 腐蚀评估

Key words

corrosion / simulation / corrosion evaluation

引用本文

导出引用
张昊, 纪毓成, 黄奕萱, 姚晨阳, 陈迪灏, 董超芳. 材料腐蚀集成计算与应用研究进展[J]. 装备环境工程. 2026, 23(3): 82-95 https://doi.org/10.7643/issn.1672-9242.2026.03.010
ZHANG Hao, JI Yucheng, HUANG Yixuan, YAO Chenyang, CHEN Dihao, DONG Chaofang. Advances in Integrated Computational Modeling and Applications for Material Corrosion[J]. Equipment Environmental Engineering. 2026, 23(3): 82-95 https://doi.org/10.7643/issn.1672-9242.2026.03.010
中图分类号: TB304   

参考文献

[1] LI X G, ZHANG D W, LIU Z Y, et al.Materials Science: Share Corrosion Data[J]. Nature, 2015, 527(7579): 441-442.
[2] WANG Y C, LV J, ZHU L, et al.Crystal Structure Prediction via Particle-Swarm Optimization[J]. Physical Review B, 2010, 82(9): 094116.
[3] SPENCER M, EICKHOLT J, CHENG J L.A Deep Learning Network Approach to Ab Initio Protein Secondary Structure Prediction[J]. IEEE/ACM Transactions on Computational Biology and Bioinformatics, 2015, 12(1): 103-112.
[4] LU P, SAAL J E, OLSON G B, et al.Computational Materials Design of a Corrosion Resistant High Entropy Alloy for Harsh Environments[J]. Scripta Materialia, 2018, 153: 19-22.
[5] HUANG B, VON RUDORFF G F, VON LILIENFELD O A. The Central Role of Density Functional Theory in the AI Age[J]. Science, 2023, 381(6654): 170-175.
[6] HORSTEMEYER M F.Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science[M]. New York: Wiley, 2012.
[7] LIU Y L, NIU C, WANG Z, et al.Machine Learning in Materials Genome Initiative: A Review[J]. Journal of Materials Science & Technology, 2020, 57: 113-122.
[8] D'AGOSTINO D, PARKER D. A Framework for the Cost-Optimal Design of nearly Zero Energy Buildings (NZEBs) in Representative Climates across Europe[J]. Energy, 2018, 149: 814-829.
[9] LU X G, HE Y L, ZHENG W S.Design of Advanced Steels by Integrated Computational Materials Engineering[J]. Materials Genome Engineering Advances, 2024, 2(2): e36.
[10] JI Y C, DONG C F, WEI X, et al.Discontinuous Model Combined with an Atomic Mechanism Simulates the Precipitated Η′ Phase Effect in Intergranular Cracking of 7-Series Aluminum Alloys[J]. Computational Materials Science, 2019, 166: 282-292.
[11] WEI X, DONG C F, XU A N, et al.Oxygen-Induced Degradation of the Electronic Properties of Thin-Layer InSe[J]. Physical Chemistry Chemical Physics, 2018, 20(4): 2238-2250.
[12] XU L C, RUAN X, FANG T, et al.3D Morphology Reconstruction-Based Modelling and Mechanical Degradation Study of Corroded Low Alloy Steel Specimens[J]. Construction and Building Materials, 2023, 400: 132649.
[13] LI S H, LI C Q, WANG F.Computational Experiments of Metal Corrosion Studies: A Review[J]. Materials Today Chemistry, 2024, 37: 101986.
[14] JI Y C, DONG C F, KONG D C, et al.Design Materials Based on Simulation Results of Silicon Induced Segregation at AlSi10Mg Interface Fabricated by Selective Laser Melting[J]. Journal of Materials Science & Technology, 2020, 46: 145-155.
[15] CHEN Q Q, LI Z S, YIN X, et al.Phase-Field Investigation of Intergranular Corrosion Mechanism and Kinetics in Aluminum Alloys[J]. Journal of Materials Research and Technology, 2024, 30: 8841-8853.
[16] ZHU Y K, POPLAWSKY J D, LI S R, et al.Localized Corrosion at Nm-Scale Hardening Precipitates in Al-Cu-Li Alloys[J]. Acta Materialia, 2020, 189: 204-213.
[17] ZHOU Y Q, YUAN P H, XU X C, et al.The Tribo-Corrosion Performance of Laser Powder Bed Fusion WC/W2C Reinforced Stainless Steel in Different pH Value Solution[J]. Tribology International, 2025, 206: 110596.
[18] XU A N, DONG C F, WEI X, et al.The Aggression Behavior Study of Cl- on the Defect Structure of Passive Films on Copper[J]. RSC Advances, 2019, 9(28): 15772-15779.
[19] CHEN Y Q, FU X Q, CHENG Z M, et al.Corrosion and Oxidation on Iron Surfaces in Pure Water and Cl- Containing Water Solution with ReaxFF Molecular Dynamic Simulations[J]. Materials Letters, 2025, 392: 138546.
[20] CHIROMA H.Investigating Supercomputer Performance with Sustainability in the Era of Artificial Intelligence[J]. Applied Sciences, 2025, 15(15): 8570.
[21] LI Z, MIAO N H, ZHOU J, et al.High Thermoelectric Performance of Few-Quintuple Sb2Te3 Nanofilms[J]. Nano Energy, 2018, 43: 285-290.
[22] XU A N, DONG C F, WEI X, et al.The Effect of Surface Electronic Structure on the Bioactivity of Neutral Dopant Si, Ge, and Sn on TiO2 (110): A DFT Study[J]. Physica Status Solidi (b), 2018, 255(3): 1700185.
[23] YAO C Y, JI Y C, DING F, et al.Revealing the Intergranular Corrosion Mechanism of AA5083 Alloys through Experiments and Atomic-Scale Computation[J]. Journal of Materials Science & Technology, 2025, 216: 285-299.
[24] POBERŽNIK M, CHITER F, MILOŠEV I, et al. DFT Study of N-Alkyl Carboxylic Acids on Oxidized Aluminum Surfaces: From Standalone Molecules to Self-Assembled-Monolayers[J]. Applied Surface Science, 2020, 525: 146156.
[25] HU S B, LIU R, LIU L, et al.Effect of Hydrostatic Pressure on the Galvanic Corrosion of 90/10 Cu-Ni Alloy Coupled to Ti6Al4V Alloy[J]. Corrosion Science, 2020, 163: 108242.
[26] JI Y C, FU X Q, DEY P, et al.Revealing Hydrogen Dynamics and Embrittlement Resistance in Cu-Modified Al-Sc Alloys Using Machine Learning Potential[J]. Materials Letters, 2026, 409: 140170.
[27] CHEN D H, ZHOU W J, JI Y C, et al.Applications of Density Functional Theory to Corrosion and Corrosion Prevention of Metals: A Review[J]. Materials Genome Engineering Advances, 2025, 3(1): e83.
[28] WEI X, DONG C F, CHEN Z H, et al.The Effect of Hydrogen on the Evolution of Intergranular Cracking: A Cross-Scale Study Using First-Principles and Cohesive Finite Element Methods[J]. RSC Advances, 2016, 6(33): 27282-27292.
[29] LUO X J, CHANG L Q, REN C H, et al.Dynamic Response to Fluctuating Input of Nb: Ti: N Film Modified Ti Bipolar Plates for Proton Exchange Membrane Water Electrolyser[J]. Corrosion Science, 2025, 249: 112803.
[30] SCHINDLER P, ANTONIUK E R, CHEON G, et al.Discovery of Stable Surfaces with Extreme Work Functions by High-Throughput Density Functional Theory and Machine Learning[J]. Advanced Functional Materials, 2024, 34(19): 2401764.
[31] HU L, ZHOU X D, TANG R F, et al.Unexplored Single-Layer CdIn2S4: Suitable Electronic Property and Ultrahigh Carrier Mobility in a Wide Range of Biaxial Strains[J]. Results in Physics, 2023, 55: 107158.
[32] YE C Y, WANG Y Z, XIE X T, et al.Materials Discovery Acceleration by Using Conditional Generative Methodology[J]. npj Computational Materials, 2026, 12: 63.
[33] WEI X, DONG C F, CHEN Z H, et al.Density Functional Theory Study of SO2-adsorbed Ni(111) and Hydroxylated NiO(111) Surface[J]. Applied Surface Science, 2015, 355: 429-435.
[34] LUO X J, DONG C F, XI Y R, et al.Computational Simulation and Efficient Evaluation on Corrosion Inhibitors for Electrochemical Etching on Aluminum Foil[J]. Corrosion Science, 2021, 187: 109492.
[35] FU X Q, JI Y C, LIU C, et al.Corrosion Resistance Investigation of Cronidur30 High-Nitrogen Martensitic Stainless Steel by Quasi-in-Situ SKPFM and DFT Calculation[J]. Journal of Materials Research and Technology, 2026, 41: 5474-5488.
[36] NI X Q, DONG C F, ZHANG L, et al.The Passivity of Pure Nickel in Alkaline Solution under Different Temperatures: Electrochemical Verification and First-Principles Calculation[J]. Journal of Materials Engineering and Performance, 2021, 30(3): 1737-1747.
[37] AMMOUCHI N, ALLAL H, BELHOCINE Y, et al.DFT Computations and Molecular Dynamics Investigations on Conformers of Some Pyrazinamide Derivatives as Corrosion Inhibitors for Aluminum[J]. Journal of Molecular Liquids, 2020, 300: 112309.
[38] HAMMOND K D.Parallel Point Defect Identification in Molecular Dynamics Simulations without Post-Processing: A Compute and Dump Style for LAMMPS[J]. Computer Physics Communications, 2020, 247: 106862.
[39] YU Y G, GAO W, CASTEL A, et al.Modelling Steel Corrosion under Concrete Non-Uniformity and Structural Defects[J]. Cement and Concrete Research, 2020, 135: 106109.
[40] MEHDIZADEH CHELLEHBARI Y, MADHAVAN P V, JOHAR M, et al.Machine Learning-Assisted Optimization of NbTa Alloy Coating Thickness via DC Magnetron Sputtering for SS316L Bipolar Plates in PEMFCs[J]. eTransportation, 2025, 26: 100500.
[41] PRIYA P, YAN X L, CHAUDHURI S.Study of Intermetallics for Corrosion and Creep Resistant Microstructure in Mg-RE and Mg-Al-RE Alloys through a Data-Centric High-Throughput DFT Framework[J]. Computational Materials Science, 2020, 175: 109541.
[42] DIAWARA B, JOUBERT L, COSTA D, et al.Ammonia on Ni(111) Surface Studied by First Principles: Bonding, Multilayers Structure and Comparison with Experimental IR and XPS Data[J]. Surface Science, 2009, 603(20): 3025-3034.
[43] WANG G, LIU H P, KOU L Y, et al.Multiscale Simulation of Pitting and Intergranular Corrosion in Aluminium Alloys Based on Microstructural Characteristics[J]. Corrosion Science, 2025, 255: 113093.
[44] JI Y C, SHUANG F, NI Z Y, et al.Discerning the Duality of H in Mg: H-Induced Damage and Ductility[J]. International Journal of Plasticity, 2024, 181: 104084.
[45] CHINO Y, NISHIHARA D, UEDA T, et al.Effects of Hydrogen on the Mechanical Properties of Pure Magnesium[J]. Materials Transactions, 2011, 52(6): 1123-1126.
[46] WANG Y Z, ZHAO Y X, GONG F Y, et al.Developing a Three-Dimensional Finite Element Analysis Approach to Simulate Corrosion-Induced Concrete Cracking in Reinforced Concrete Beams[J]. Engineering Structures, 2022, 257: 114072.
[47] WANG X Y, XIANG M Z, YIN M, et al.From Continuum to Quantum Mechanics Study on the Fracture of Nanoscale Notched Brittle Materials[J]. International Journal of Mechanical Sciences, 2021, 199: 106402.
[48] LI Y L, WANG B, ZHOU L.Study on the Effect of Delamination Defects on the Mechanical Properties of CFRP Composites[J]. Engineering Failure Analysis, 2023, 153: 107576.
[49] JI Y C, FU X Q, SAFYARI M, et al.Tailoring Precipitates for Enhanced Hydrogen Trapping in Aluminum Alloys[J]. Nature Communications, 2026, 17: 279.
[50] CHEN Z G, JAFARZADEH S, ZHAO J M, et al.A Coupled Mechano-Chemical Peridynamic Model for Pit-to-Crack Transition in Stress-Corrosion Cracking[J]. Journal of the Mechanics and Physics of Solids, 2021, 146: 104203.
[51] GRANT C, ROONGTA S, BURNETT T L, et al.Simulating Hydrogen-Controlled Crack Growth Kinetics in Al-Alloys Using a Coupled Chemo-Mechanical Phase-Field Damage Model[J]. Acta Materialia, 2025, 284: 120597.
[52] HOU Y, DONG L T, CHEN S G, et al.Effects of Hydrogen Charging on the Corrosion Behavior and Hydrogen Embrittlement of 7xxx Al Alloys: An Integrated Experimental and Multiscale Simulation Study[J]. Corrosion Science, 2025, 257: 113291.
[53] TROIANO A R.The Role of Hydrogen and Other Interstitials in the Mechanical Behavior of Metals[J]. Metallography, Microstructure, and Analysis, 2016, 5(6): 557-569.
[54] SONG J, CURTIN W A.Atomic Mechanism and Prediction of Hydrogen Embrittlement in Iron[J]. Nature Materials, 2013, 12(2): 145-151.
[55] CHEN D H, DONG C F, ENGELHARDT G R, et al.Determination of Kinetic Parameters in the Point Defect Model (PDM) for Iron Using Electrochemical Impedance Spectroscopy and First-Principles Calculations[J]. Corrosion Science, 2025, 248: 112779.
[56] BURSTEIN G T, DAVENPORT A J.The Current-Time Relationship during Anodic Oxide Film Growth under High Electric Field[J]. Journal of the Electrochemical Society, 1989, 136(4): 936-941.
[57] SATO N, COHEN M.The Kinetics of Anodic Oxidation of Iron in Neutral Solution[J]. Journal of the Electrochemical Society, 1964, 111(5): 519.
[58] REDDY A K N, GENSHAW M A, BOCKRIS J O. Ellipsometric Study of Oxygen-Containing Films on Platinum Anodes[J]. The Journal of Chemical Physics, 1968, 48(2): 671-675.
[59] VETTER K J.General Kinetics of Passive Layers on Metals[J]. Electrochimica Acta, 1971, 16(11): 1923-1937.
[60] KIRCHHEIM R.Growth Kinetics of Passive Films[J]. Electrochimica Acta, 1987, 32(11): 1619-1629.
[61] MACDONALD D D.The Point Defect Model for the Passive State[J]. Journal of the Electrochemical Society, 1992, 139(12): 3434-3449.
[62] CHEN D H, LUO J T, FU S H, et al.Transient Current Response in Passive Film Growth on Fe, Ti, Ni and Cu: Insights from the Point Defect Model[J]. Electrochimica Acta, 2026, 547: 147879.
[63] SATO N.Toward a More Fundermental Understanding of Corrosion Processes[J]. Corrosion Engineering, 1990, 39(9): 495-511.
[64] PANG Q, DORMOHAMMADI H, ISGOR O B, et al.The Effect of Surface Vacancies on the Interactions of Cl with a Α-Fe2O3 (0001) Surface and the Role of Cl in Depassivation[J]. Corrosion Science, 2019, 154: 61-69.
[65] CHEN D H, LI M L, YUE X Q, et al.Correlation between Pitting Susceptibility and Surface Acidity, Point of Zero Charge of Passive Film on Aluminum: Influence of Alloying Elements[J]. Corrosion Science, 2024, 227: 111726.
[66] LUO H, DONG C F, LI X G, et al.The Electrochemical Behaviour of 2205 Duplex Stainless Steel in Alkaline Solutions with Different pH in the Presence of Chloride[J]. Electrochimica Acta, 2012, 64: 211-220.
[67] CHEN D H, DONG C F, MA Y, et al.Revealing the Inner Rules of PREN from Electronic Aspect by First-Principles Calculations[J]. Corrosion Science, 2021, 189: 109561.
[68] CHEN D H, PAN J S, MAO F X, et al.Linear Dependence of Potential Drop at the Passive Film/Solution Interface on Film-Formation Potential and pH: Combining First-Principles Calculations with Experiments[J]. Corrosion Science, 2024, 240: 112437.
[69] VETTER K J, GORN F.Kinetics of Layer Formation and Corrosion Processes of Passive Iron in Acid Solutions[J]. Electrochimica Acta, 1973, 18(4): 321-326.
[70] CUI Z Y, CHEN S S, DOU Y P, et al.Passivation Behavior and Surface Chemistry of 2507 Super Duplex Stainless Steel in Artificial Seawater: Influence of Dissolved Oxygen and pH[J]. Corrosion Science, 2019, 150: 218-234.
[71] CHAO C Y, LIN L F, MACDONALD D D.A Point Defect Model for Anodic Passive Films: I. Film Growth Kinetics[J]. Journal of the Electrochemical Society, 1981, 128(6): 1187-1194.
[72] JI Y C, DONG C F, CHEN L, et al.High-Throughput Computing for Screening the Potential Alloying Elements of a 7xxx Aluminum Alloy for Increasing the Alloy Resistance to Stress Corrosion Cracking[J]. Corrosion Science, 2021, 183: 109304.
[73] SCULLY J R, BALACHANDRAN P V.Future Frontiers in Corrosion Science and Engineering, Part III: The Next “Leap Ahead” in Corrosion Control may Be Enabled by Data Analytics and Artificial Intelligence[J]. Corrosion, 2019, 75(12): 1395-1397.
[74] LIU R Q, KUMAR A, CHEN Z Z, et al.A Predictive Machine Learning Approach for Microstructure Optimization and Materials Design[J]. Scientific Reports, 2015, 5: 11551.
[75] GARCÍA Á, ANJOS O, IGLESIAS C, et al. Prediction of Mechanical Strength of Cork under Compression Using Machine Learning Techniques[J]. Materials & Design, 2015, 82: 304-311.
[76] PILANIA G, WANG C C, JIANG X, et al.Accelerating Materials Property Predictions Using Machine Learning[J]. Scientific Reports, 2013, 3: 2810.
[77] FAN J B, WANG Z W, LIU C Q, et al.A Tensile Properties-Related Fatigue Strength Predicted Machine Learning Framework for Alloys Used in Aerospace[J]. Engineering Fracture Mechanics, 2024, 301: 110057.
[78] GAO J X, HENG F, YUAN Y P, et al.A Novel Machine Learning Method for Multiaxial Fatigue Life Prediction: Improved Adaptive Neuro-Fuzzy Inference System[J]. International Journal of Fatigue, 2024, 178: 108007.
[79] JI Y C, LI N, CHENG Z M, et al.Random Forest Incorporating Ab-Initio Calculations for Corrosion Rate Prediction with Small Sample Al Alloys Data[J]. npj Materials Degradation, 2022, 6: 83.
[80] CHEN W B, YAN B J, XU A D, et al.An Intelligent Matching Method for the Equivalent Circuit of Electrochemical Impedance Spectroscopy Based on Random Forest[J]. Journal of Materials Science & Technology, 2025, 209: 300-310.
[81] JI Y C, FU X Q, DING F, et al.Artificial Intelligence Combined with High-Throughput Calculations to Improve the Corrosion Resistance of AlMgZn Alloy[J]. Corrosion Science, 2024, 233: 112062.

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国家自然科学基金(52125102)

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