Molecular Dynamics Insights into Crack Propagation Mechanisms in Ti/Al Laminated Composites: Role of Layer Thickness Ratio

ZHU Qiang; ZHANG Ziang; CHEN Ming; ZHANG Linfu; LIU Kang; FAN Guohua; LI Daoqian; LU Hongguo; ZHANG Jie; SI Yuxiao; ZHANG Peng

doi:10.3969/j.issn.1674-6457.2026.02.008

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Journal of Netshape Forming Engineering ›› 2026, Vol. 18 ›› Issue (2) : 81-90. DOI: 10.3969/j.issn.1674-6457.2026.02.008

Composites Forming

Molecular Dynamics Insights into Crack Propagation Mechanisms in Ti/Al Laminated Composites: Role of Layer Thickness Ratio

ZHU Qiang¹, ZHANG Ziang¹, CHEN Ming¹, ZHANG Linfu¹, LIU Kang¹, FAN Guohua², LI Daoqian³, LU Hongguo³, ZHANG Jie⁴, SI Yuxiao⁴, ZHANG Peng^1,*

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Abstract

The work aims to investigate the influence of layer thickness ratio on the crack propagation mechanisms in Ti/Al laminated composites, so as to provide atomic-scale insights into their excellent strength-toughness synergy. Molecular dynamics simulations were conducted to construct three Ti/Al laminated composite models with varying titanium layer thickness ratio (25%, 50%, 75%) and systematically analyze their tensile behavior and crack dynamic characteristics. During the simulations, uniaxial tensile loads were applied, and the OVITO software was used for real-time tracking and quantitative analysis of atomic motion, stress distribution, dislocation evolution, and crack tip propagation. Results indicated that as the titanium layer thickness ratio increased from 25% to 75%, the peak stress rose by 38.8%. This was primarily attributed to the hetero-deformation- induced hardening effect, where interfacial dislocations enhanced back stress and suppressed plastic instability. The crack propagation mode also transitioned: the 25% Ti model predominantly exhibited Al-dominated nano-void nucleation and growth, leading to a tortuous crack path; while the 75% Ti model showed Ti-constrained crack blunting, resulting in a straighter crack path, suppressed nano-void nucleation, and improved toughness. Notably, the 50% Ti model achieved optimal strength-toughness synergy through balanced dislocation storage and stacking fault confinement, realizing the best strength-toughness synergy. The molecular dynamics simulation results clearly elucidate the critical impact of titanium layer thickness fraction on the mechanical properties and crack propagation mechanisms of Ti/Al laminated composites. Atomic-scale analysis reveals that the layer thickness ratio governs stress redistribution, plastic zone evolution, and interfacial delamination, providing design principles for harmonizing crack resistance and mechanical performance.

Key words

Ti/Al laminated composites / molecular dynamics simulation / crack propagation / interface effects / dislocation evolution

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ZHU Qiang, ZHANG Ziang, CHEN Ming, ZHANG Linfu, LIU Kang, FAN Guohua, LI Daoqian, LU Hongguo, ZHANG Jie, SI Yuxiao, ZHANG Peng. Molecular Dynamics Insights into Crack Propagation Mechanisms in Ti/Al Laminated Composites: Role of Layer Thickness Ratio[J]. Journal of Netshape Forming Engineering. 2026, 18(2): 81-90 https://doi.org/10.3969/j.issn.1674-6457.2026.02.008

References

[1] 姬佳乐, 柳培, 王爱琴, 等. C18150铜/1060铝层状复合材料铸轧工艺优化及组织性能研究[J]. 精密成形工程, 2023, 15(10): 67-74.
[2] JI J L, LIU P, WANG A Q, et al.Cast-Rolling Process Optimization, Microstructure and Properties of C18150 Copper/1060 Aluminum Layered Composites[J]. Journal of Netshape Forming Engineering, 2023, 15(10): 67-74.
[3] RAN M T, BIAN G B, ZHANG H W, et al.Electropulsing-Enhanced Atomic Diffusion and Recrystallization to Optimize Mechanical Properties of Al/Cu Laminated Metal Composites[J]. Journal of Manufacturing Processes, 2024, 119: 224-234.
[4] 郭允畅, 路明昊, 祁梓宸, 等. 表面处理方式对热轧钢/铝复合板结合强度的影响[J]. 精密成形工程, 2025, 17(7): 41-51.
[5] GUO Y C, LU M H, QI Z C, et al.Influence of Surface Treatment Methods on Bonding Strength of Hot-Rolled Steel-Aluminum Composite Plates[J]. Journal of Netshape Forming Engineering, 2025, 17(7): 41-51.
[6] SEOK M Y, LEE J G, LEE D H, et al.Decoupling the Contributions of Constituent Layers to the Strength and Ductility of a Multi-Layered Steel[J]. Acta Materialia, 2016, 121: 164-172.
[7] JIAO J C, GU Y R, DING X Y, et al.Corrosion Characteristics and Mechanism of 6082/AZ31/6082 Laminated Metal Composites in Tropical Marine Atmospheric Environments[J]. Journal of Materials Research and Technology, 2024, 29: 5214-5224.
[8] 缪广红, 陈龙, 周大鹏, 等. 铝过渡层对钛/铝爆炸焊接影响的数值模拟[J]. 精密成形工程, 2024, 16(8): 85-90.
[9] MIAO G H, CHEN L, ZHOU D P, et al.Numerical Simulation of the Effect of 1060 Aluminum Transition Layer on Titanium/Aluminum Explosive Welding[J]. Journal of Netshape Forming Engineering, 2024, 16(8): 85-90.
[10] JIN J W, ZHANG Z J, HOU J P, et al.Influence of Microstructure Characteristics on the Fatigue Properties of 7075 Aluminum Alloy[J]. Materials Science and Engineering: A, 2024, 912: 146976.
[11] LU X C, RAN H, CHENG Q, et al.Underlying Mechanisms of Enhanced Plasticity in Ti/Al Laminates at Elevated Temperatures: A Molecular Dynamics Study[J]. Journal of Materials Research and Technology, 2024, 28: 31-42.
[12] HUANG M, XU C, FAN G H, et al.Role of Layered Structure in Ductility Improvement of Layered Ti-Al Metal Composite[J]. Acta Materialia, 2018, 153: 235-249.
[13] 余超, 郭允畅, 肖子涵, 等. 异温轧制钛/铝复合板温度控制及性能研究[J]. 稀有金属材料与工程, 2024, 53(6): 1693-1700.
[14] YU C, GUO Y C, XIAO Z H, et al.Temperature Control and Properties of Titanium/Aluminum Composite Plate Prepared by Heterogeneous Temperature Rolling[J]. Rare Metal Materials and Engineering, 2024, 53(6): 1693-1700.
[15] DU Y, FAN G H, YU T B, et al.Laminated Ti-Al Composites: Processing, Structure and Strength[J]. Materials Science and Engineering: A, 2016, 673: 572-580.
[16] MISRA A, KRUG H.Deformation Behavior of Nanostructured Metallic Multilayers[J]. Advanced Engineering Materials, 2001, 3(4): 217-222.
[17] SUBEDI S, BEYERLEIN I J, LESAR R, et al.Strength of Nanoscale Metallic Multilayers[J]. Scripta Materialia, 2018, 145: 132-136.
[18] MOHAN R, PUROHIT Y, KELKAR A.Mechanical Behavior of Nanoscale Multilayer Metallic Composites-Dynamic Crack Propagation in Nanoscale Ni-Al Bilayer Composite[J]. Journal of Computational and Theoretical Nanoscience, 2015, 12(1): 60-69.
[19] ZHANG P, CHEN M, ZHU Q, et al.Atomic-Scale Insights into the Effect of Layer Thickness Ratio on the Tensile Properties of Heterostructured Nano-Aluminum[J]. Materials Today Communications, 2024, 41: 110535.
[20] HUANG Z H, MENG L J, LIN P, et al.Formability Improvement of Hot-Pressed Ti/Al Laminated Sheet by TiAl₃ Layer Growth and Crack Healing during Deformation[J]. Journal of Alloys and Compounds, 2023, 938: 168604.
[21] PEI Y B, HUANG T, CHEN F X, et al.In-Situ Observation of Crack Evolution in Ti/Al Laminated Composite[J]. Composite Interfaces, 2020, 27(5): 435-448.
[22] QIN L, WANG J, WU Q, et al.In-Situ Observation of Crack Initiation and Propagation in Ti/Al Composite Laminates during Tensile Test[J]. Journal of Alloys and Compounds, 2017, 712: 69-75.
[23] THOMPSON A P, AKTULGA H M, BERGER R, et al.LAMMPS-a Flexible Simulation Tool for Particle-Based Materials Modeling at the Atomic, Meso, and Continuum Scales[J]. Computer Physics Communications, 2022, 271: 108171.
[24] SUNG P H, CHEN T C.Studies of Crack Growth and Propagation of Single-Crystal Nickel by Molecular Dynamics[J]. Computational Materials Science, 2015, 102: 151-158.
[25] CHENG Z X, WANG H, LIU G R, et al.Molecular Dynamics Simulation of Crack Growth in Mono-Crystal Nickel with Voids and Inclusions[J]. International Journal of Computational Methods, 2022, 19(10): 2250026.
[26] CHEN C, YU J J, LU J Y, et al.Phase Transformation in Al/Zn Multilayers during Mechanical Alloying[J]. Acta Metallurgica Sinica (English Letters), 2023, 36(10): 1709-1718.
[27] CHENG B, TRELEWICZ J R.Mechanistic Coupling of Dislocation and Shear Transformation Zone Plasticity in Crystalline-Amorphous Nanolaminates[J]. Acta Materialia, 2016, 117: 293-305.
[28] CHENG B, TRELEWICZ J R.Design of Crystalline- Amorphous Nanolaminates Using Deformation Mechanism Maps[J]. Acta Materialia, 2018, 153: 314-326.
[29] FEREIDONNEJAD R, OSTOVARI M A, MOADDELI M.Modified Embedded-Atom Method Interatomic Potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf Binary Intermetallic Systems[J]. Computational Materials Science, 2022, 213: 111685.
[30] CHEN S Q, WANG H N, YAN P X, et al.Molecular Dynamics Simulation of Temperature and Ti Volume Fraction on Compressive Properties of Ti/Al Layered Composites[J]. Metals, 2024, 14(10): 1182.
[31] STUKOWSKI A.Visualization and Analysis of Atomistic Simulation Data with OVITO-The Open Visualization Tool[J]. Modelling and Simulation in Materials Science and Engineering, 2010, 18(1): 015012.
[32] FAKEN D, JÓNSSON H. Systematic Analysis of Local Atomic Structure Combined with 3D Computer Graphics[J]. Computational Materials Science, 1994, 2(2): 279-286.
[33] STUKOWSKI A, BULATOV V V, ARSENLIS A.Automated Identification and Indexing of Dislocations in Crystal Interfaces[J]. Modelling and Simulation in Materials Science and Engineering, 2012, 20(8): 085007.
[34] CHEN W H, HE W J, LUO N C, et al.Effect of Layer Thickness on the Enhanced Strength and Ductility of Laminated Ti/Al Composite[J]. Materials Science and Engineering: A, 2022, 859: 144230.
[35] ZHU Y T, WU X L.Perspective on Hetero-Deformation Induced (HDI) Hardening and Back Stress[J]. Materials Research Letters, 2019, 7(10): 393-398.
[36] CHEN W H, HE W J, CHEN Z J, et al.Effect of Wavy Profile on the Fabrication and Mechanical Properties of Al/Ti/Al Composites Prepared by Rolling Bonding: Experiments and Finite Element Simulations[J]. Advanced Engineering Materials, 2019, 21(11): 1900637.
[37] QUE B H, CHEN L, QIAN L H, et al.Tailoring the Microstructure of Al/Ti Laminated Composite through Hot Press Sintering Process to Achieve Superior Mechanical Properties[J]. Journal of Materials Processing Technology, 2024, 326: 118349.
[38] LU X C, ZHANG X, SHI M X, et al.Dislocation Mechanism Based Size-Dependent Crystal Plasticity Modeling and Simulation of Gradient Nano-Grained Copper[J]. International Journal of Plasticity, 2019, 113: 52-73.
[39] WU X L, YANG M X, YUAN F P, et al.Heterogeneous Lamella Structure Unites Ultrafine-Grain Strength with Coarse-Grain Ductility[J]. Proceedings of the National Academy of Sciences of the United States of America, 2015, 112(47): 14501-14505.
[40] WANG J, ZHOU Q, SHAO S, et al.Strength and Plasticity of Nanolaminated Materials[J]. Materials Research Letters, 2017, 5(1): 1-19.
[41] JIANG S, PENG R L, ZHAO X, et al.Deformation Incompatibility Enables Hetero-Deformation Induced Strengthening in Ti/Nb Laminates[J]. Materials Research Letters, 2023, 11(2): 126-133.
[42] QUE B H, CHEN L, ZHAO Y H, et al.Hierarchical Modification of Bimodal Grain Structure in Al/Ti Laminated Composites for Extraordinary Strength-Ductility Synergy[J]. Composites Part A: Applied Science and Manufacturing, 2024, 187: 108438.
[43] NIE H H, ZHENG L W, KANG X P, et al.In-Situ Investigation of Deformation Behavior and Fracture Forms of Ti/Al/Mg/Al/Ti Laminates[J]. Transactions of Nonferrous Metals Society of China, 2021, 31(6): 1656-1664.
[44] ZHANG B W, ZHOU L C, SUN Y, et al.Molecular Dynamics Simulation of Crack Growth in Pure Titanium under Uniaxial Tension[J]. Molecular Simulation, 2018, 44(15): 1252-1260.
[45] SHUANG S Y, HU Y N, LI X T, et al.Tuning Chemical Short-Range Order for Simultaneous Strength and Toughness Enhancement in NiCoCr Medium-Entropy Alloys[J]. International Journal of Plasticity, 2024, 177: 103980.
[46] WU H, FAN G H.An Overview of Tailoring Strain Delocalization for Strength-Ductility Synergy[J]. Progress in Materials Science, 2020, 113: 100675.
[47] LIU L, YU Q, WANG Z, et al.Making Ultrastrong Steel Tough by Grain-Boundary Delamination[J]. Science, 2020, 368(6497): 1347-1352.
[48] MO T Q, LIU S Y, YANG R C, et al.Layer Structure-Based Grain Refinement Mechanism and Its Effect on the Mechanical Behavior of Ti/Al Laminated Metal Composites[J]. Materials Characterization, 2023, 202: 113003.

Funding

The National Natural Science Foundation of China (52175306, 52205347); National Key R&D Program of China (2022YFE0110600); Science and Technology Support Plan for Youth Innovation of Colleges and Universities of Shandong Province of China (2024KJH022); Shandong Province Key Research and Development Plan, China (2024CXGC010803, 2024TSGC0673)