Journal of Advanced Materials and Technologies

Journal of Advanced Materials and Technologies

Modeling and molecular dynamics simulation of mechanical properties of Al-TiC nanocomposites

Document Type : Original Reaearch Article

Authors
Leila Mirzaei 1
Sareh Mosleh-Shirazi 2
1 M.Sc. in Materials Engineering, Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz, Iran.
2 Assistant Professor, Department of Materials Science and Engineering, Shiraz University of Technology, Shiraz, Iran.
10.30501/jamt.2026.563480.1349
Abstract
Al-TiC nanocomposites have been the subject of extensive materials research due to their unique mechanical properties and low weight. The purpose of this research was to examine the impact of different weight fractions of TiC on the mechanical properties of aluminum, such as hardness and tensile properties. For modeling, molecular dynamics simulations were used as a precise approach to investigate pure aluminum and Al-TiC nanocomposites containing 0, 1, 2, 3, 4, and 5 wt% TiC. The simulated density values revealed a linear increase from 2.70 to 2.84 g/cm³ with increasing TiC content up to 5 wt%. Tensile property analysis showed that Young's modulus and ultimate tensile strength increased by 32% and 54%, respectively. Two predictive models were developed for tensile strength and Young's modulus. Nanoindentation simulations displayed a remarkable 257% improvement in hardness, from 35 to 125 HV. The developed hardness regression model exhibited high accuracy. Micro-mechanism analysis indicated that three main strengthening factors were effective load transfer, dislocation pinning, and residual stresses. Comparative validation with experimental data showed excellent correlation. This work provides valuable guidelines for designing optimized Al-TiC nanocomposites through highly accurate predictive models. The findings suggest that a TiC content of 3-4 wt% is the optimal composition for balancing mechanical properties and density.
Keywords
Modeling
Simulation
Nanocomposite
Tensile
Hardness
Subjects
1.      Abbasi Nahr, M., Mirsalehi, S. E., & Papi, A. (2025) Additive Manufacturing of Aa2024/Al2o3 Nanocomposites Via Friction Surfacing: Investigating Metallurgical, Mechanical, and Tribological Properties. Journal of Materials Research and Technology, 36, 8609-8631. https://doi.org/10.1016/j.jmrt.2025.05.124
2.      Ahmadi, M., Hosseini-Toudeshky, H., & Sadighi, M. (2021). Micro-mechanical damage analysis of Al-Tic particulate reinforced composites by Peridynamic theory. Amirkabir Journal of Mechanical Engineering, 53(8), 4701–4716. https://doi.org/10.22060/mej.2021.19143.6958
3.      Ahmadzadeh, M. (2025). Fabricating a highly uniform Al 2024-TiC surface metal matrix nanocomposite using a novel combined approach. Next Materials, 6, 100296. https://doi.org/10.1016/j.nxmate.2024.100296
4.      Alizadeh, A., & Abdollahi Azghan, M. (2021). Investigation on the microstructure and tensile properties of Al5083-TiB2 nanocomposites produced by stir casting method. Journal of Advanced Materials and Technologies, 10(2), 45–57. https://doi.org/10.30501/jamt.2021.251930.1131
5.      Balasundar, P., Senthil, S., Narayanasamy, P., Nunthavarawong, P., Tambak, A., Ramkumar, T., & Parrthipan, B. (2024). Tribo-mechanical performance of Al-nano TiC composites processed by microwave-assisted powder metallurgy. Ceramics International, 50(19), 36448–36457. https://doi.org/10.1016/j.ceramint.2024.07.030
6.      Barman, S., Gupta, K. K., & Dey, S. (2025). Molecular dynamics-based explanation of the reinforcement geometry effects on CNT/graphene-reinforced Al0. 3CoCrFeNi high-entropy alloys. Scientific Reports, 15(1), 24984. https://doi.org/10.1038/s41598-025-06470-3
7.      Bedolla-Becerril, E., Garcia-Guerra, J., Lopez-Morelos, V. H., Garcia-Renteria, M. A., Falcon-Franco, L. A., Martinez-Landeros, V. H., García-Villarreal, S., & Flores-Villaseñor, S. E. (2022). Tribological behaviour of Al-2024/TiC metal matrix composites. Coatings, 13(1), 77. https://doi.org/10.3390/coatings13010077
8.      Dey, D., Bhowmik, A., & Biswas, A. J. (2021). Characterization of physical and mechanical properties of aluminium based composites reinforced with titanium diboride particulates. Journal of Composite Materials, 55(14), 1979–1991. https://doi.org/10.1177/0021998320980800
9.      Esmaeili, R., & Dashtbayazi, M. J. (2022). Simulation of mechanical properties of Al-SiC nanocomposite using molecular dynamics method. Journal of Advanced Materials in Engineering, 32(2), 43–54. https://doi.org/20.1001.1.2251600.1392.32.2.4.5
10.    Farid, W., Bah, T. A., Kong, C., & Yu, H. (2023). A novel way to fabricate high elastic modulus and high strength of TiC reinforced aluminum matrix composite. Materials and Manufacturing Processes, 38(14), 1785–1797. https://doi.org/10.1080/10426914.2023.2217886
11.    Farid, W., & Yu, H. (2025). Developing aluminum matrix composites through microstructure optimization and particle reinforcement via ARB and cryorolling. Progress in Natural Science: Materials International, 35(4), 724-736. https://doi.org/10.1016/j.pnsc.2025.04.004
12.    Fedotov, A. F. (2022). Mori-Tanaka experimental-analytical model for predicting engineering elastic moduli of composite materials. Composites Part B: Engineering, 232, 109635. https://doi.org/10.1016/j.compositesb.2022.109635
13.    Golla, C. B., Babar Pasha, M., Rao, R. N., Ismail, S., & Gupta, M. (2023). Influence of TiC particles on mechanical and tribological characteristics of advanced aluminium matrix composites fabricated through ultrasonic-assisted stir casting. Crystals, 13(9), 1360. https://doi.org/10.3390/cryst13091360
14.    Guo, R.-F., Wang, Y., Shen, P., Shaga, A., Ma, Y.-H., & Jiang, Q.-C. (2020). Influence of matrix property and interfacial reaction on the mechanical performance and fracture mechanism of TiC reinforced Al matrix lamellar composites. Materials Science and Engineering: A, 775, 138956. https://doi.org/10.1016/j.msea.2020.138956
15.    Guo, S., Yu, H., Wang, Z., Yu, W., Cheng, W., Huang, L., Liu, C., Yin, F., Zhao, W., & Qin, C. (2022). Microstructural evolution and mechanical properties of pure aluminum upon multi-pass caliber rolling. Materials, 15(3), 1206. https://doi.org/10.3390/ma15031206
16.    Habba, M. I., Barakat, W. S., Elnekhaily, S. A., & Hamid, F. (2024). Microstructure and tribological behavior of Al–TiC composite strips fabricated by a Multi-Step densification method. Scientific Reports, 14(1), 20767. https://doi.org/10.1038/s41598-024-70560-x
17.    Habba, M. I., Barakat, W. S., & Hamid, F. (2023). Experimental investigation and numerical modeling of mechanically alloyed Al-TiC composites. Journal of Composite Materials, 57(22), 3529–3556. https://doi.org/10.1177/00219983231189551
18.    Hamid, F., El-Nikhaily, A., Abd Ellatif, H., & Elkady, O. (2021). Morphology and mechanical properties of Al-TiC nanocomposite processed via ball milling technique. International Journal of Materials Technology and Innovation, 1(1), 18–29. https://doi.org/10.21608/ijmti.2021.181109
19.    Harti, J., Prasad, T., Nagaral, M., & Rao, K. N. (2016). Hardness and tensile behavior of Al2219-TiC metal matrix composites. Journal of Mechanical Engineering and Automation, 6(5A), 8–12. https://doi.org/10.5923/c.jmea.201601.02
20.    Hou, D., Qiao, G., & Wang, P. (2022). Load transfer mechanism at the calcium silicate hydrate/carbon nanotubes interface changed by carbon nanotubes surface modification investigated from atomic simulation. Applied Surface Science, 594, 153487. https://doi.org/10.1016/j.apsusc.2022.153487
21.    Hu, Z., Cao, C., Pozuelo, M., Sokoluk, M., Yang, J.-M., & Li, X. (2019). Microstructure formation and micropillar compression of Al-TiC nanocomposite manufactured by solidification nanoprocessing. Metallurgical and Materials Transactions A, 50(10), 4620–4631. https://doi.org/10.1007/s11661-019-05389-5
22.    Jafari, H., Rajabi, M., & Montazeri-Pour, M. (2024). Physical, Mechanical, and Microstructural Characteristics of Al-MMCs Incorporating Zirconium Diboride Particles Fabricated by Warm Equal Channel Angular Pressing Method. Advanced Ceramics Progress, 10(1), 22–33. https://doi.org/10.30501/acp.2024.431922.1143
23.    Joseph, O., Afolalu, A., Abioye, A., Agbo, S., Olatunde, S., & Omotehinwa, O. (2021). Effect of TiC addition on the mechanical properties and microstructure of Al-Si alloy. Materials Today: Proceedings, 38, 784–788. https://doi.org/10.1016/j.matpr.2020.04.544
24.    Karantzalis, A., Wyatt, S., & Kennedy, A. (1997). The mechanical properties of Al-TiC metal matrix composites fabricated by a flux-casting technique. Materials Science and Engineering: A, 237(2), 200–206. https://doi.org/10.1016/S0921-5093(97)00290-6
25.    Kedharnath, A., Kapoor, R., & Sarkar, A. (2021). Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review. Computers & Structures, 254, 106614.
https://doi.org/10.1016/j.compstruc.2021.106614
26.    Khalil, K. A., Sherif, E.-S. M., Nabawy, A., Abdo, H. S., Marzouk, W. W., & Alharbi, H. F. (2016). Titanium carbide nanofibers-reinforced aluminum compacts, a new strategy to enhance mechanical properties. Materials, 9(5), 399. https://doi.org/10.3390/ma9050399
27.    Khandan, A., Khosravi, M., Roustazadeh, D., & Aghadavoudi, F. (2024). Impact of alumina and carbon nanotubes on mechanical properties of a composite: molecular dynamic (MD) simulation. Iran. J. Chem. Chem. Eng., 43(8), 2866-2877. https://doi.org/1021-9986/2024/8/2866-2877
28.    Khani, M. (2018). Mechanical and microstructure properties of Al/CNT-Al2O3 hybrid nanocomposite produced by accumulative roll bonding process. Modares Mech Eng, 17(12), 56–64. https://doi.org/20.1001.1.10275940.1396.17.12.39.1
29.    Khosravi, H., & Akhlaghi, F. (2015). Comparison of microstructure and wear resistance of A356–SiCp composites processed via compocasting and vibrating cooling slope. Transactions of Nonferrous Metals Society of China, 25(8), 2490–2498. https://doi.org/10.1016/S1003-6326(15)63867-5
30.    Kumar, Y., Tiwari, A., Vasnani, H., & Kumar, N. (2018). Investigation of mechanical behavior of Al 6063 & SiC composite materials. International Journal of Advanced Technology and Engineering Exploration, 5(47), 376–384. http://dx.doi.org/10.19101/IJATEE.2018.547002
31.    Landau, L. D., Lifshitz, E. M., Atkin, R., & Fox, N. (2020). The theory of elasticity. In Physics of Continuous Media (pp. 167–178). CRC Press.
32.    Li, P., Zhao, C., Ding, C., Jiang, Y., Liang, S., Cao, F., Wang, Y., Lyu, J., Shi, H., & Zhang, X. J. (2025). Dislocation-Nanoparticle Interactions in TiB2p/Cu Composites based on Molecular Dynamics and Experiments. Journal of Alloys and Compounds, 1033, 181256. https://doi.org/10.1016/j.jallcom.2025.181256
33.    Luo, Z., Li, X., Shang, J., Zhu, H., & Fang, D. (2018). Modified rule of mixtures and Halpin–Tsai model for prediction of tensile strength of micron-sized reinforced composites and Young’s modulus of multiscale reinforced composites for direct extrusion fabrication. Advances in Mechanical Engineering, 10(7), 1687814018785286. https://doi.org/10.1177/1687814018785286
34.    Maziarz, W., Wójcik, A., Chulist, R., Bigos, A., Kurtyka, P., Zabaleta, A. J., de Cortázar, M. G., & Olejnik, E. J. (2024). Microstructure and mechanical properties of Al/TiC and Al/(Ti, W) C nanocomposites fabricated via in situ casting method. Journal of Materials Research and Technology, 28, 1852–1863. https://doi.org/10.1016/j.jmrt.2023.12.126
35.    Mirfalah Nasiri, S. M., Basti, A., Hashemi, R., & Darvizeh, A. (2018). Theoretical Analysis of the Temperature and Strain Rate Effects on the Forming Limit Diagram of AA3104. Amirkabir Journal of Mechanical Engineering, 52(3), 555–570. https://doi.org/10.22060/mej.2018.14407.5848
36.    Mirzaei, A., Oum, W., Ham, H., Kwon, Y. J., Mosleh-Shirazi, S., Shin, K. Y., Yu, D. J., Kang, S. W., Kim, E. B., & Kim, S. S. (2022). Catalyst and substrate-free synthesis of graphene nanosheets by unzipping C60 fullerene clusters using a pulse current method. Materials Science in Semiconductor Processing, 149, 106831. https://doi.org/10.1016/j.mssp.2022.106831
37.    Modi, O. P., Yegneswaran, A. H., Asthana, R., & Rohatgi, P. K. (2005). Thermomechanical processing of aluminium-based particulate composites. Journal of Materials Science, 23(1), 83-92. https://doi.org/10.1007/BF01174038
38.    Mosleh-Shirazi, S., & Akhlaghi, F. (2019). Tribological behavior of Al/SiC and Al/SiC/2 vol% Gr nanocomposites containing different amounts of nano SiC particles. Materials Research Express, 6(6), 065039. https://doi.org/10.1088/2053-1591/ab0929
39.    Munoz, J. A., De Castro, A., Albo, K., Jimenez-Pique, E., Ortiz-Membrado, L., Sánchez-Soto, M. Á., & Cabrera, J. M. (2024). Heterostructured pure aluminum produced by impact loading. Materials Science and Engineering: A, 912, 146973. https://doi.org/10.1016/j.msea.2024.146973
40.    Pan, S., Yuan, J., Jin, K., Murali, N., Gladstein, A., Zeng, Y., Taub, A., & Li, X. (2022). Influence of Mg on reaction and properties of Al–Si/TiC nanocomposites. Materials Science and Engineering: A, 840, 142992. https://doi.org/10.1016/j.msea.2022.142992
41.    Prakash, M., Badhotiya, G. K., & Chauhan, A. S. (2019). A review on mechanical and wear characteristics of particulate reinforced Al-alloy based MMC. AIP Conference Proceedings, 2148, 030021. https://doi.org/10.1063/1.5123943
42.    Praski, M., Kowalczyk, P., Stankiewicz, K., Szumowski, R., Synaszko, P., & Leski, A. (2025). Analysis of Thermally Induced Residual Stress in Resistance Welded PC/CF Composite to Aluminum. Materials, 18(21), 4962. https://doi.org/10.3390/ma18214962
43.    Rai, R. N., Saha, S., Datta, G., & Chakraborty, M. (2016). Studies on synthesis of in-situ Al-TiC metal matrix composites. Materials Science and Engineering, 117, 012042. https://doi.org/10.1088/1757-899X/117/1/012042
44.    Reddy, M. P., Himyan, M., Ubaid, F., Shakoor, R., Vyasaraj, M., Gururaj, P., Yusuf, M., Mohamed, A., & Gupta, M. (2018). Enhancing thermal and mechanical response of aluminum using nanolength scale TiC ceramic reinforcement. Ceramics International, 44(8), 9247–9254.  https://doi.org/10.1016/j.ceramint.2018.02.135
45.    Ren, G., Zhou, C., Hu, Y., Wang, L., Fang, J., Li, Y., Wang, Y., Liu, J., Zhang, M., & Tong, Y. (2024). Molecular dynamics study of the deformation behavior and strengthening mechanisms of Cu/Graphene composites under nanoindentation. Crystals, 14(6), 525. https://doi.org/10.3390/cryst14060525
46.    Roy, S., Dutta, A., & Chakraborti, N. (2021). A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms. Computational Materials Science, 190, 110258. https://doi.org/10.1016/j.commatsci.2020.110258
47.    Salur, E., Acarer, M., & Şavkliyildiz, İ. (2021). Improving mechanical properties of nano-sized TiC particle reinforced AA7075 Al alloy composites produced by ball milling and hot pressing. Materials Today Communications, 27, 102202. https://doi.org/10.1016/j.mtcomm.2021.102202
48.    Samer, N., Andrieux, J., Gardiola, B., Karnatak, N., Martin, O., Kurita, H., Chaffron, L., Gourdet, S., Lay, S., & Dezellus, O. (2015). Microstructure and mechanical properties of an Al–TiC metal matrix composite obtained by reactive synthesis. Composites Part A: Applied Science and Manufacturing, 72, 50–57. https://doi.org/10.1016/j.compositesa.2015.02.001
49.    Saurabh, S., Chakladar, N., Deb, A., & Sharma, N. K. (2025). Multiscale modeling of multiwalled carbon nanotube‐reinforced polymer matrix nanocomposites and experimental validation. Polymer Composites, 46(8), 7422–7445. https://doi.org/10.1002/pc.29439
50.    Shinde, D. M., & Sahoo, P. (2021). Fabrication of aluminium metal matrix nanocomposites: an overview. Recent Advances in Layered Materials and Structures, Materials Horizons: From Nature to Nanomaterials. Springer, Singapore. https://doi.org/10.1007/978-981-33-4550-8_5
51.    Srivastava, A. K., Pathak, V. K., Singh, R., & Dikshit, M. K. (2021). Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics. Materials Today: Proceedings, 44, 4521–4525. https://doi.org/10.1016/j.matpr.2020.10.803
52.    Tang, J., Ahmadi, A., Alizadeh, A. a., Abedinzadeh, R., Abed, A. M., Smaisim, G. F., Hadrawi, S. K., Nasajpour-Esfahani, N., & Toghraie, D. J. (2023). Investigation of the mechanical properties of different amorphous composites using the molecular dynamics simulation. Journal of Materials Research and Technology, 24, 1390–1400. https://doi.org/10.1016/j.jmrt.2023.02.193
53.    Tóth, C., & Virág, Á. D. (2025). A modified Halpin–Tsai model for the tensile properties of short fiber-reinforced 3D-printed composites using fiber content-dependent orientation correction factor. The International Journal of Advanced Manufacturing Technology, 138, 3355–3369. https://doi.org/10.1007/s00170-025-15738-x
54.    Udoh, P., Nsien, E., & Abasiekwere, U. (2023). On the relationship between young's modulus, shear modulus and Poisson's ratio. World J. Appl. Sci. Technol, 15(2), 354–361. https://doi.org/10.4314/wojast.v15i2.29
55.    Veeresh Kumar, G., Pramod, R., Hari Kiran Reddy, R., Ramu, P., Kunaal Kumar, B., Madhukar, P., Chavali, M., Mohammad, F., & Khiste, S. K. (2021). Investigation of the tribological characteristics of aluminum 6061-reinforced titanium carbide metal matrix composites. Nanomaterials, 11(11), 3039. https://doi.org/10.3390/nano11113039
56.    Wang, M., & Shan, A. J. (2008). Effect of strain rate on the tensile behavior of ultra-fine grained pure aluminum. Journal of Alloys and Compounds, 455(1-2), L10–L14. https://doi.org/10.1016/j.jallcom.2007.01.166
57.    Wang, X., Ramírez-Hinestrosa, S., Dobnikar, J., & Frenkel, D. (2020). The Lennard-Jones potential: when (not) to use it. Physical Chemistry Chemical Physics, 22(19), 10624–10633. https://doi.org/10.1039/C9CP05445F
58.    Wojcik, A., Olejnik, E., Bigos, A., Chulist, R., Bobrowski, P., Kurtyka, P., Tarasek, A., Rylko, N., Szymanski, L., & Maziarz, W. J. (2020). Microstructural characterization and mechanical properties of in situ cast nanocomposites Al/TiC type. Journal of Materials Research and Technology, 9(6), 12707–12715. https://doi.org/10.1016/j.jmrt.2020.09.012
59.    Yang, Y., Liu, Z., Jiang, R., Li, R., & Li, X. J. (2019). Microstructural evolution and mechanical properties of the AA2219/TiC nanocomposite manufactured by ultrasonic solidification. Journal of Alloys and Compounds, 811, 151991. https://doi.org/10.1016/j.jallcom.2019.151991
60.    Yazdchi, H., & Mosleh-Shirazi, S. (2025). Investigation the physico-mechanical properties of PEBAX-1074: atomic-scale approach. Applied Physics A, 131(5), 352. https://doi.org/10.1007/s00339-025-08480-4
61.    Zardosht, H., Mosleh-Shirazi, S., & Heidari, F. (2025). Porous hydroxyapatite-chitosan scaffolds for tissue engineering: experimental characterization and molecular dynamics simulation. Applied Physics A, 131(2), 86. https://doi.org/10.1007/s00339-024-08210-2
62.    Zeng, C., Sun, X., Qi, B., Wang, Y., Wang, H., Tan, Z., Peng, Y., & Cong, B. (2022). In-situ TiC particles reinforced AA2219 Al-6.3 Cu alloy joint via ultrasonic frequency double-pulsed arc. Materials Science and Engineering: A, 842, 143078. https://doi.org/10.1016/j.msea.2022.143078
63.    Zha, M., Li, Y., Mathiesen, R. H., Bjørge, R., & Roven, H. J. (2015). Microstructure evolution and mechanical behavior of a binary Al–7Mg alloy processed by equal-channel angular pressing. Acta Materialia, 84, 42–54. https://doi.org/10.1016/j.actamat.2014.10.025
64.    Zhang, X., Li, H., Wang, T., & Hao, S. (2022). A case study of dispersion behaviors of TiC nanoparticles in molten Al. Chemical Physics, 554, 111405. https://doi.org/10.1016/j.chemphys.2021.111405
65.    Zhang, Y., Zhuang, X., Muthu, J., Mabrouki, T., Fontaine, M., Gong, Y., & Rabczuk, T. (2014). Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulation. Composites Part B: Engineering, 63, 27–33. https://doi.org/10.1016/j.compositesb.2014.03.009
66.    Zheng, M., Qu, D., Zhu, Z., Chen, W., Zhang, Z., Wu, Z., Wang, L., & Ma, X. (2022). Study on nanoscale friction behavior of TiC/Ni composites by molecular dynamics simulations. Coatings, 12(8), 1168. https://doi.org/10.3390/coatings12081168
67.    Zhou, D., Tong, X., Liu, H., Lv, S., Srivatsan, T., & Gao, X. (2024). A modified Halpin–Tsai model for predicting the elastic modulus of composite materials. AIP Advances, 14(1), 015157. https://doi.org/10.1063/5.0160256
68.    Zhou, J., Shen, J., Yue, W., Liu, Y., & Chen, Z. J. (2023). Molecular dynamics simulation of reinforcement mechanism of graphene/aluminum composites and microstructure evolution. Journal of Materials Research and Technology, 23, 2147–2159. https://doi.org/10.1016/j.jmrt.2023.01.161
69.    Zhuang, W., Li, J., Cao, Q., Qin, L., Jia, J., & Liu, J. (2024). Microstructure, mechanical properties and strengthening mechanism of in-situ synthesized TiC/6061 nanocomposites. Heliyon, 10(17), e37122. https://doi.org/10.1016/j.heliyon.2024.e37122
Journal of Advanced Materials and Technologies
Volume 14, Issue 4
Winter 2026
Pages 72-89

  • Receive Date 02 December 2025
  • Revise Date 04 January 2026
  • Accept Date 06 June 2026