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BY 4.0 license Open Access Published by De Gruyter Open Access January 21, 2022

Temperature-dependent mechanical properties of Al/Cu nanocomposites under tensile loading via molecular dynamics method

  • Mohammed Ali Abdulrehman EMAIL logo , Mohammed Ali Mahmood Hussein and Ismail Ibrahim Marhoon

Abstract

Al-Cu Nanocomposites (NCs) are widely used in industrial applications for their high ductility, light weight, excellent thermal conductivity, and low-cost production. The mechanical properties and deformation mechanisms of Metal Matrix NCs (MMNCs) strongly depend on the matrix microstructure and the interface between the matrix and the second phase. The present study relies on Molecular Dynamics (MD) to investigate the effects of temperature on the mechanical properties and elastic and plastic behavior of the Al-Cu NC with single-crystal and polycrystalline matrices. The effects of heating on microstructural defects in the aluminum matrix and the Al/Cu interface were also addressed in the following. It was found that the density of defects such as dislocations and stacking fault areas are much higher in samples with polycrystalline matrices than those with single-crystal ones. Further, by triggering thermally activated mechanisms, increasing the temperature reduces the density of crystal defects. Heating also facilitates atomic migration and compromises the yield strength and the elastic modulus as a result of the increased energy of atoms in the grain boundaries and in the Al-Cu interface. The results showed that the flow stress decreased in all samples by increasing the temperature, making them less resistant to the plastic deformation.

References

[1] Sozhamannan GG, Prabu SB, Paskaramoorthy R. Failures analysis of particle reinforced metal matrix composites by microstructure based models. Mater Des. 2010 Sep;31(8):3785–90.10.1016/j.matdes.2010.03.025Search in Google Scholar

[2] Madhusudan S, Sarcar MM, Rao NB. Mechanical properties of Aluminum-Copper (p) composite metallic materials. J Appl Res Technol. 2016 Oct;14(5):293–9.10.1016/j.jart.2016.05.009Search in Google Scholar

[3] Matli PR, Fareeha U, Shakoor RA, Mohamed AM. A comparative study of structural and mechanical properties of Al–Cu composites prepared by vacuum and microwave sintering techniques. J Mater Res Technol. 2018 Apr;7(2):165–72.10.1016/j.jmrt.2017.10.003Search in Google Scholar

[4] Wolla DW, Davidson MJ, Khanra AK. Studies on the formability of powder metallurgical aluminum–copper composite. Mater Des. 2014 Jul;59:151–9.10.1016/j.matdes.2014.02.049Search in Google Scholar

[5] Kaftelen H, Ünlü N, Göller G, Öveçoğlu ML, Henein H. Comparative processing-structure–property studies of Al–Cu matrix composites reinforced with TiC particulates. Compos, Part A Appl Sci Manuf. 2011 Jul;42(7):812–24.10.1016/j.compositesa.2011.03.016Search in Google Scholar

[6] Jones RE, Weinberger CR, Coleman SP, Tucker GJ. Introduction to atomistic simulation methods. Multiscale Mater Model Nanomech. 2016;1–52.10.1007/978-3-319-33480-6_1Search in Google Scholar

[7] Xie H, Yin F, Yu T, Lu G, Zhang Y. A new strain-rate-induced deformation mechanism of Cu nanowire: transition from dislocation nucleation to phase transformation. Acta Mater. 2015 Feb;85:191–8.10.1016/j.actamat.2014.11.017Search in Google Scholar

[8] Dieter GE, Bacon DJ. Mechanical metallurgy. New York: McGraw-Hill; 1976 Dec.Search in Google Scholar

[9] Hirth JP, Lothe J, Mura T. Theory of dislocations. J Appl Mech. 1983;50(2):476–7.10.1115/1.3167075Search in Google Scholar

[10] Reddy TB, Karthik P, Krishna MG. Mechanical behavior of Al– Cu binary alloy system/Cu particulates reinforced metal-metal composites. Results Eng. 2019 Dec;4:100046.10.1016/j.rineng.2019.100046Search in Google Scholar

[11] Mojumder S. Molecular dynamics study of plasticity in Al-Cu alloy nanopillar due to compressive loading. Physica B. 2018 Feb;530:86–9.10.1016/j.physb.2017.10.119Search in Google Scholar

[12] Pogorelko VV, Mayer AE. Influence of copper inclusions on the strength of aluminum matrix at high-rate tension. Mater Sci Eng A. 2015 Aug;642:351–9.10.1016/j.msea.2015.07.009Search in Google Scholar

[13] Tian X, Cui J, Yang M, Ma K, Xiang M. Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent {111} Cu-Al multilayers. Int J Mech Sci. 2020 Apr;172:105414.10.1016/j.ijmecsci.2019.105414Search in Google Scholar

[14] Mahata A, Zaeem MA. Effects of solidification defects on nanoscale mechanical properties of rapid directionally solidified Al-Cu Alloy: A large scale molecular dynamics study. J Cryst Growth. 2019 Dec;527:125255.10.1016/j.jcrysgro.2019.125255Search in Google Scholar

[15] Qanbarian M, Qasemian A, Arab B. Molecular dynamics simulation of enhanced heat transfer through conical Al/Cu nanostructures. Comput Mater Sci. 2020 Jul;180:109710.10.1016/j.commatsci.2020.109710Search in Google Scholar

[16] Nouri N, Ziaei-Rad V, Ziaei-Rad S. An approach for simulating microstructures of polycrystalline materials. Comput Mech. 2013 Jul;52(1):181–92.10.1007/s00466-012-0805-8Search in Google Scholar

[17] Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995 Mar;117(1):1–9.10.1006/jcph.1995.1039Search in Google Scholar

[18] Zhou XW, Ward DK, Foster ME. An analytical bond-order potential for the aluminum copper binary system. J Alloys Compd. 2016 Sep;680:752–67.10.1016/j.jallcom.2016.04.055Search in Google Scholar

[19] Santos-Güemes R, Bellón B, Esteban-Manzanares G, Segurado J, Capolungo L, LLorca J. Multiscale modelling of precipitation hardening in Al–Cu alloys: dislocation dynamics simulations and experimental validation. Acta Mater. 2020 Apr;188:475–85.10.1016/j.actamat.2020.02.019Search in Google Scholar

[20] Sarkar J. Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation. J Nanopart Res. 2018 Jun;20(6):1–7.10.1007/s11051-018-4258-7Search in Google Scholar

[21] Yang J, Zhang J, Qiao J. Molecular dynamics simulations of atomic diffusion during the Al–Cu ultrasonic welding process. Materials (Basel). 2019 Jul;12(14):2306.10.3390/ma12142306Search in Google Scholar PubMed PubMed Central

[22] Tschopp MA, Spearot DE, McDowell DL. Atomistic simulations of homogeneous dislocation nucleation in single crystal copper. Model Simul Mater Sci Eng. 2007 Sep;15(7):693–709.10.1088/0965-0393/15/7/001Search in Google Scholar

[23] Lu X, Yang P, Luo J, Ren J, Xue H, Ding Y. Tensile mechanical performance of Ni–Co alloy nanowires by molecular dynamics simulation. RSC Advances. 2019;9(44):25817–28.10.1039/C9RA04294FSearch in Google Scholar PubMed PubMed Central

[24] Xu W, Dávila LP. Tensile nanomechanics and the Hall-Petch effect in nanocrystalline aluminum. Mater Sci Eng A. 2018 Jan;710:413–8.10.1016/j.msea.2017.10.021Search in Google Scholar

[25] Zhang Y, Jiang S, Zhu X, Zhao Y. Influence of void density on dislocation mechanisms of void shrinkage in nickel single crystal based on molecular dynamics simulation. Physica E. 2017 Jun;90:90–7.10.1016/j.physe.2017.03.014Search in Google Scholar

[26] Stukowski A, Albe K. Extracting dislocations and non-dislocation crystal defects from atomistic simulation data. Model Simul Mater Sci Eng. 2010 Sep;18(8):085001.10.1088/0965-0393/18/8/085001Search in Google Scholar

[27] Li Z, Gao Y, Zhan S, Fang H, Zhang Z. Molecular dynamics study on temperature and strain rate dependences of mechanical properties of single crystal Al under uniaxial loading. AIP Adv. 2020 Jul;10(7):075321.10.1063/1.5086903Search in Google Scholar

[28] Pogorelko VV, Mayer AE. Tensile strength of Al matrix with nanoscale Cu, Ti and Mg inclusions. J Phys Conf Ser. 2016;774(1):012034. IOP Publishing.10.1088/1742-6596/774/1/012034Search in Google Scholar

[29] Hocker S, Hummel M, Binkele P, Lipp H, Schmauder S. Molecular dynamics simulations of tensile tests of Ni-, Cu-, Mg-and Ti-alloyed aluminium nanopolycrystals. Comput Mater Sci. 2016 Apr;116:32–43.10.1016/j.commatsci.2015.07.047Search in Google Scholar

[30] Rajaram SS, Gupta A, Thompson GB, Gruber J, Jablokow A, Tucker GJ. Grain-size-dependent grain boundary deformation during yielding in nanocrystalline materials using atomistic simulations. J Miner Met Mater Soc. 2020 Apr;72(4):1745–54.10.1007/s11837-020-04036-4Search in Google Scholar

[31] Hahn EN, Meyers MA. Grain-size dependent mechanical behavior of nanocrystalline metals. Mater Sci Eng A. 2015 Oct;646:101–34.10.1016/j.msea.2015.07.075Search in Google Scholar

[32] Zhou Y, Hu M. Mechanical behaviors of nanocrystalline Cu/SiC composites: an atomistic investigation. Comput Mater Sci. 2017 Mar;129:129–36.10.1016/j.commatsci.2016.12.014Search in Google Scholar

[33] Deng C, Sansoz F. Fundamental differences in the plasticity of periodically twinned nanowires in Au, Ag, Al, Cu, Pb and Ni. Acta Mater. 2009 Dec;57(20):6090–101.10.1016/j.actamat.2009.08.035Search in Google Scholar

[34] Amigo N, Gutiérrez G, Ignat M. Atomistic simulation of single crystal copper nanowires under tensile stress: influence of silver impurities in the emission of dislocations. Comput Mater Sci. 2014 May;87:76–82.10.1016/j.commatsci.2014.02.014Search in Google Scholar

[35] Mahata A, Zaeem MA. Evolution of solidification defects in deformation of nano-polycrystalline aluminum. Comput Mater Sci. 2019 Jun;163:176–85.10.1016/j.commatsci.2019.03.034Search in Google Scholar

[36] Zepeda-Ruiz LA, Martinez E, Caro M, Fu EG, Caro A. Deformation mechanisms of irradiated metallic nanofoams. Appl Phys Lett. 2013 Jul;103(3):031909.10.1063/1.4813863Search in Google Scholar

[37] Zhang Y, Jiang S, Zhu X, Zhao Y. Influence of void density on dislocation mechanisms of void shrinkage in nickel single crystal based on molecular dynamics simulation. Physica E. 2017 Jun;90:90–7.10.1016/j.physe.2017.03.014Search in Google Scholar

[38] Subedi S, Handrigan SM, Morrissey LS, Nakhla S. Mechanical properties of nanocrystalline aluminium: a molecular dynamics investigation. Mol Simul. 2020 Aug;46(12):898–904.10.1080/08927022.2020.1788217Search in Google Scholar

[39] Van Der Walt C, Terblans JJ, Swart HC. Molecular dynamics study of the temperature dependence and surface orientation dependence of the calculated vacancy formation energies of Al, Ni, Cu, Pd, Ag, and Pt. Comput Mater Sci. 2014;83:70–7.10.1016/j.commatsci.2013.10.039Search in Google Scholar

[40] Porter DA, Easterling KE. Phase transformations in metals and alloys (revised reprint). CRC press; 2009 Feb 10.10.1201/9781439883570Search in Google Scholar

[41] Dieter GE, Bacon DJ. Mechanical metallurgy. New York: McGraw-Hill; 1976 Dec.Search in Google Scholar

[42] Swart VP, Kritzinger S. Prismatic dislocation loop rotation and self-climb phenomena in Al—0.13 wt.% Mg. Philos Mag. 1973 Mar;27(3):689-95.10.1080/14786437308219241Search in Google Scholar

[43] Kamil FH, Salmiaton A, Shahruzzaman RM, Omar R, Alsultsan AG. Characterization and application of aluminum dross as catalyst in pyrolysis of waste cooking oil. Bull Chem React Eng Catal. 2017 Apr;12(1):81–8.10.9767/bcrec.12.1.557.81-88Search in Google Scholar

[44] Asikin-Mijan N. AbdulKareem-Alsultan G, Izham SM, Taufiq-Yap YH. Biodiesel production via simultaneous esterification and transesterification of chicken fat oil by mesoporous sul-fated Ce supported activated carbon. Biomass Bioenergy. 2020 Oct;(141):105714.10.1016/j.biombioe.2020.105714Search in Google Scholar

[45] Abdulkareem-Alsultan G, Asikin-Mijan N, Taufiq-Yap YH. Effective catalytic deoxygenation of waste cooking oil over nanorods activated carbon supported CaO. Key Eng Mater. 2016;707:175-181. https://doi.org/10.4028/www.scientific.net/KEM.707.175.10.4028/www.scientific.net/KEM.707.175Search in Google Scholar

[46] Albazzaz AS, GhassanAlsultan A, Ali S, Taufiq-Yaq YH, Salleh MA, Ghani WA. Carbon Monoxide Hydrogenation on Activated Carbon Supported Co-Ni Bimetallic Catalysts Via Fischer-Tropsch Reaction to Produce Gasoline. J Energy Environ Chem Eng. 2018 Oct;3(3):40.10.11648/j.jeece.20180303.11Search in Google Scholar

[47] Asikin-Mijan N, Rosman NA, AbdulKareem-Alsultan G, Mastuli MS, Lee HV, Nabihah-Fauzi N, et al. Production of renewable diesel from Jatropha curcas oil via pyrolytic-deoxygenation over various multi-wall carbon nanotube-based catalysts. Process Saf Environ Prot. 2020;142:336–49.10.1016/j.psep.2020.06.034Search in Google Scholar

[48] Abdulkareem-Alsultan G, Asikin-Mijan N, Mustafa-Alsultan G, Lee HV, Wilson K, Taufiq-Yap YH. Eflcient deoxygenation of waste cooking oil over Co3O4–La2O3-doped activated carbon for the production of diesel-like fuel. RSC Advances. 2020;10(9):4996–5009.10.1039/C9RA09516KSearch in Google Scholar PubMed PubMed Central

[49] Aliana-Nasharuddin N, Asikin-Mijan N, Abdulkareem-Alsultan G, Saiman MI, Alharthi FA, Alghamdi AA, et al. Production of green diesel from catalytic deoxygenation of chicken fat oil over a series binary metal oxide-supported MWCNTs. RSC Advances. 2020;10(2):626–42.10.1039/C9RA08409FSearch in Google Scholar

Received: 2021-10-13
Accepted: 2021-11-29
Published Online: 2022-01-21

© 2022 Mohammed Ali Abdulrehman et al., published by De Gruyter

This work is licensed under the Creative Commons Attribution 4.0 International License.

Downloaded on 29.9.2023 from https://www.degruyter.com/document/doi/10.1515/cls-2022-0009/html
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