Email the author A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane
DOI: https://doi.org/10.15407/hftp13.04.391
Abstract
It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix. One of the most important, promising and available metals as a matrix for such modification is aluminum. However, at the interface between the carbon material and Al, aluminum carbides of different composition are formed, which are brittle and have the main disadvantage - solubility in water. Therefore, the appearance of aluminum carbide is a serious problem, since it contributes to the formation of defects, which, when the composite is deformed, leads to cracking of the composite due to the presence of microneedles. In this regard, in order to predict the features of the interaction of aluminum itself with the surface of carbon nanomaterials, it is advisable to model such processes using quantum chemistry methods.
The aim of the work was to reveal the effect of temperature on the chemical interaction of aluminum clusters with native, boron-, silicon-, and nitrogen-containing graphene-like planes (GLP).
All the calculated by three methods (B3LYP/6-31G(d,p), MP2/6-31G(d,p) and PВЕ0/6-31G(d,p)) values of the dependence of the Gibbs free energy on temperature for different cluster sizes of aluminum and graphene-like clusters are the highest for native graphene-like planes. In all cases, the values of the Gibbs free energy increase with temperature.
The lowest values of the temperature dependence of the Gibbs free energy vary as dependent on the size of the reactant models and research methods, this is especially characteristic of the presence of boron and silicon atoms in the graphene-like clusters.
Therefore, the absence of heteroatoms in the composition of the nanocarbon matrix contributes to the fact that aluminum carbide islands should not be formed in the carbon-containing nanocomposite with aluminum, which negatively affects the physical and chemical characteristics of the resulting nanocomposite.
Keywords
Full Text:
References
De Volder M.F.L., Tawfick S.H., Baughman R.H., Hart A.J. Carbon nanotubes: present and future commercial applications. Science. 2013. 339(6119): 535. https://doi.org/10.1126/science.1222453
Geim A.K., Novoselov K.S. The rise of graphene. Nat. Mater. 2007. 6: 183. https://doi.org/10.1038/nmat1849
Sahu D., Sutar H., Senapati P., Murmu R., Roy D. Graphene, Graphene-Derivatives and Composites: Fundamentals, Synthesis Approaches to Applications. J. Compos. Sci. 2021. 5(7): 181. https://doi.org/10.3390/jcs5070181
Li Z., Fu X., Guo Q., Zhao L., Fan G., Li Z., Xiong D.B., Su Y., Zhang D. Graphene quality dominated interface deformation behavior of graphene-metal composite: The defective is better. Int. J. Plast. 2018. 111: 253. https://doi.org/10.1016/j.ijplas.2018.07.020
Hu Z., Tong G., Lin D., Chen C., Guo H., Xu J., Zhou L. Graphene-reinforced metal matrix nanocomposites - a review. Mater. Sci. Technol. 2016. 32: 930. https://doi.org/10.1080/02670836.2015.1104018
Muxi L., Yuhong Z., Liwen C., Jianquan L., Ting Z., Hua H. Research progress on preparation technology of graphene-reinforced aluminum matrix composites. Mater. Res. Express. 2019. 6(3): 032002. https://doi.org/10.1088/2053-1591/aaf4a5
Lee C, Wei X.D., Kysar J.W., Hone J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene. Science. 2008. 321(5887): 385. https://doi.org/10.1126/science.1157996
Williams J.C., Starke E.A.Jr. Progress in structural materials for aerospace systems. Acta Mater. 2003. 51(19): 5775. https://doi.org/10.1016/j.actamat.2003.08.023
Bakshi S.R., Lahiri D., Agarwal A. Carbon nanotube reinforced metal matrix composites - a review. Int. Mater. Rev. 2010. 55(1): 41. https://doi.org/10.1179/095066009X12572530170543
Silvestre N. State-of-the-art Review on Carbon Nanotube Reinforced Metal Matrix Composites. Int. J.Compos. Mater. 2013. 3(6A): 28.
Ghodrati H., Ghomashchi R. Effect of graphene dispersion and interfacial bonding on the mechanical properties of metal matrix composites: An overview. FlatChem. 2019. 16: 100113. https://doi.org/10.1016/j.flatc.2019.100113
Doğan K., Özgün M.İ., Sübütay H., Salur E., Eker Y., Kuntoğlu M., Aslan A., Gupta M.K., Acarer M. Dispersion mechanism-induced variations in microstructural and mechanical behavior of CNT-reinforced aluminum nanocomposites. Archiv. Civ. Mech. Eng. 2022. 22: 55. https://doi.org/10.1007/s43452-022-00374-z
Chen W., Yang T., Dong L., Elmasry A., Song J., Deng N., Elmarakbi A., Liu T., Lv H.B., Fu Y.Q. Advances in graphene reinforced metal matrix nanocomposites: Mechanisms, processing, modelling, properties and applications. Nanotech. Precis. Eng. 2020. 3(4): 189. https://doi.org/10.1016/j.npe.2020.12.003
Ameri S., Sadeghian Z., Kazeminezhad I. Effect of CNT addition approach on the microstructure and properties of NiAl- CNT nanocomposites produced by mechanical alloying and spark plasma sintering. Intermetallics. 2016. 76: 41. https://doi.org/10.1016/j.intermet.2016.06.010
Huang Z., Zheng Z., Zhao S., Luo P., Chen L. Copper matrix composites reinforced by aligned carbon nanotubes: mechanical and tribological properties. Mater. Des. 2017. 133: 570. https://doi.org/10.1016/j.matdes.2016.08.021
Bor A., Ichinkhorloo B., Uyanga B., Lee J., Choi H. Cu/CNT nanocomposite fabrication with different raw material properties using a planetary ball milling process. Powder Technol. 2018. 323: 563. https://doi.org/10.1016/j.powtec.2016.06.042
Zhang X., Zhao N., He C. The superior mechanical and physical properties of nanocarbon reinforced bulk composites achieved by architecture design - a review. Prog. Mater. Sci. 2020. 113: 100672. https://doi.org/10.1016/j.pmatsci.2020.100672
Zhao Z., Bai P., Du W., Liu B., Pan D., Das R., Liu C., Guo Z. An overview of graphene and its derivatives reinforced metal matrix composites: preparation, properties and applications. Carbon. 2020. 170: 302. https://doi.org/10.1016/j.carbon.2020.08.040
Montazeri A., Mobarghei A. Nanotribological behavior analysis of graphene/metal nanocomposites via MD simulations: new concepts and underlying mechanisms. J. Phys. Chem. Solids. 2018. 115: 49. https://doi.org/10.1016/j.jpcs.2017.12.012
Xing C., Sheng J., Wang L., Fei W. Research progress in molecular dynamics simulation of CNT and graphene reinforced metal matrix composites. Oxford Open Mater. Sci. 2021. 1(1): itab008. https://doi.org/10.1093/oxfmat/itab008
Kumar S., Pattanayek S.K., Das S.K. Reactivity-Controlled Aggregation of Graphene Nanoflakes in Aluminum Matrix: Atomistic Molecular Dynamics Simulation. J. Phys. Chem. C. 2019. 123(29): 18017. https://doi.org/10.1021/acs.jpcc.9b03101
Nasiri S., Wang K., Yang M., Guénolé J., Li Q., Zaiser M. Atomistic aspects of load transfer and fracture in CNT-reinforced aluminium. (Materialia, Elsevier, 2022). https://doi.org/10.2139/ssrn.3955670
Faria B., Guarda C., Silvestre N., Lopes J.N.C. Aluminum composites reinforced by γ-graphynes: The effect of nanofillers porosity and shape on crystal growth and composite strengthening. Comput. Mater. Sci. 2020. 176: 109538. https://doi.org/10.1016/j.commatsci.2020.109538
Zhou X., Liu X., Lei J., Yang Q. Atomic simulations of the formation of twist grain boundary and mechanical properties of graphene/aluminum nanolaminated composites. Comput. Mater. Sci. 2020. 172: 109342. https://doi.org/10.1016/j.commatsci.2019.109342
Zhang S., Chen G., Qu T., Wei J., Yan Y., Liu Q., Zhou M., Zhang G., Zhou Z., Gao H., Yao D., Zhang Y., Shi Q., Zhang H. A novel aluminum-carbon nanotubes nanocomposite with doubled strength and preserved electrical conductivity. Nano Res. 2021. 14: 2776. https://doi.org/10.1007/s12274-021-3284-4
Zhang L., Hou G., Zhai W., Ai Q., Feng J., Zhang L., Si P., Ci L. Aluminum/graphene composites with enhanced heat-dissipation properties by in-situ reduction of graphene oxide on aluminum particles. J. Alloys Compd. 2018. 748: 854. https://doi.org/10.1016/j.jallcom.2018.03.237
Jia H., Fan J., Liu Y., Zhao Y., Nie J., Wei S. Study on fabrication and properties of Graphite/Al composites by hot isostatic pressing-rolling process. Materials. 2021. 14(10): 2522. https://doi.org/10.3390/ma14102522
Shao P., Sun K., Zhu P., Liu K., Zhang Q., Yang W., Wang, Z., Sun M., Zhang D., Kidalov S., Xiao H., Wu G. Enhancing the strengthening effect of graphene-nanoplates in Al matrix composites by heterogeneous matrix design. Nanomater. 2022. 12(11): 1833. https://doi.org/10.3390/nano12111833
Lou S.M., Qu C.D., Guo G.X., Ran L.W., Liu Y.Q., Zhang P.P., Su C.J., Wang Q.B. Effect of fabrication parameters on the performance of 0.5 wt. % graphene nanoplates-reinforced aluminum composites. Mater. 2020. 13(16): 3483. https://doi.org/10.3390/ma13163483
Faria B., Guarda C., Silvestre N., Lopes J.N.C. Aluminum composites reinforced by γ-graphynes: The effect of nanofillers porosity and shape on crystal growth and composite strengthening. Comput. Mater. Sci. 2020. 176: 109538. https://doi.org/10.1016/j.commatsci.2020.109538
Mohammed S.M.A.K., Chen D.L. Carbon nanotube-reinforced aluminum matrix composites. Adv. Eng. Mater. 2020. 22(4): 1901176. https://doi.org/10.1002/adem.201901176
Starke E.A.Jr., Staley J.T. Application of modern aluminum alloys to aircraft. Prog. Aerosp. Sci. 1996. 32(2-3): 131. https://doi.org/10.1016/0376-0421(95)00004-6
Shia Z.J., Wang Z.B., Wang X.D., Zhang S., Zhen Y.G. Effect of thermally induced B2 phase on the corrosion behavior of an Al0.3CoCrFeNi high entropy alloy. J. Alloys Compd. 2022. 903: 163886. https://doi.org/10.1016/j.jallcom.2022.163886
Palei B.B., Dash T., Biswal S.K. Graphene reinforced aluminum nanocomposites: synthesis, characterization and properties. J. Mater. Sci. 2022. 57(18): 1. https://doi.org/10.1007/s10853-022-07043-9
Palei B.B., Dash T., Biswal S.K. A review on recent advances of aluminium/graphene nanocomposite. PalArch's J. Archaeol. Egypt/Egyptol. 2020. 17(7): 10119.
Pourmand N.S., Asgharzadeh H. Aluminum matrix composites reinforced with graphene: a review on production, microstructure, and properties. Crit. Rev. Solid State Mater. Sci. 2019. 45(4): 289. https://doi.org/10.1080/10408436.2019.1632792
Bakshi S.R., Lahiri D., Agarwal A. Carbon nanotube reinforced metal matrix composites - a review. Int. Mater. Rev. 2010. 55(1): 41. https://doi.org/10.1179/095066009X12572530170543
Sun C., Song M., Wang Z., He Y. Effect of particle size on the microstructures and mechanical properties of SiC reinforced pure aluminum composite. J. Mater. Eng. Perform. 2011. 20: 1606. https://doi.org/10.1007/s11665-010-9801-3
Tjong S.C. Recent progress in the development and properties of novel metal matrix nanocomposites reinforced with carbon nanotubes and graphene nanosheets. Mater. Sci. Eng. R. Rep. 2013. 74(10): 281. https://doi.org/10.1016/j.mser.2013.08.001
Xu C., Wang X., Zhu J.W. Graphene−metal particle nanocomposites. J. Phys. Chem. C. 2008. 112(50): 19841. https://doi.org/10.1021/jp807989b
Kuzumaki T., Miyazawa K., Ichinose H., Ito K. Processing of carbon nanotube reinforced aluminum composite. J. Mater. Res. 1998. 13(9): 2445. https://doi.org/10.1557/JMR.1998.0340
Okamoto H. Phase Diagram updates: section III: Al-C (Aluminum-Carbon). J. Phase Equilibria. 1992. 13: 97. https://doi.org/10.1007/BF02645389
Xu D.K., Rometsch P.A., Birbilis N. Improved solution treatment for an as-rolled Al-Zn-Mg-Cu alloy. Part I. Characterisation of constituent particles and overheating. Mater. Sci. Eng. A. 2012. 534: 234. https://doi.org/10.1016/j.msea.2011.11.065
Xu C.L., Wei B.Q., Ma R.Z., Liang J., Ma X.K., Wu D.H. Fabrication of aluminum-carbon nanotube composites and their electrical properties. Carbon. 1999. 37(5): 855. https://doi.org/10.1016/S0008-6223(98)00285-1
Kuzumaki T., Miyazawa K., Ichinose H., Ito K. Processing of carbon nanotube reinforced aluminum composite J. Mater. Res. 1998. 13(9): 2445. https://doi.org/10.1557/JMR.1998.0340
Ahmad S.I., Hamoudi H., Abdala A., Ghouri Z.K., Youssef K.M. Graphene-reinforced bulk metal matrix composites: synthesis, microstructure, and properties. Rev. Adv. Mater. Sci. 2020. 59(1): 67. https://doi.org/10.1515/rams-2020-0007
Esawi A.M.K, Morsi K., Sayed A., Gawad A.A., Borah P. Fabrication and properties of dispersed carbon nanotube-aluminum composites. Mater. Sci. Eng. A. 2009. 508(1-2): 167. https://doi.org/10.1016/j.msea.2009.01.002
Zhao W., Zhao Z., Bai P., Zhang L., Han B., Du W. The Interfacial Characteristics of graphene/Al4C3 in Graphene/AlSi10Mg composites prepared by selective laser melting: first principles and experimental results. Materials. 2020. 13(3): 702. https://doi.org/10.3390/ma13030702
Ali A.M., Omar M.Z., Hashim H., Salleh M.S., Fadhlina I. Mohamed Recent development in graphene-reinforced aluminium matrix composite: A review. Rev. Adv. Mater. Sci. 2021. 60(1): 801. https://doi.org/10.1515/rams-2021-0062
Strelko V.V., Kuts V.S., Thrower P.A. On the mechanism of possible influence of heteroatoms of nitrogen, boron and phosphorus in a carbon matrix on the catalytic activity of carbons in electron transfer reactions. Carbon. 2000. 38(10): 499. https://doi.org/10.1016/S0008-6223(00)00121-4
Chang K., Gu D. Direct metal laser sintering synthesis of carbon nanotube reinforced Ti matrix composites: Densification, distribution characteristics and properties. J. Mater. Res. 2016 31(2): 281. https://doi.org/10.1557/jmr.2015.403
Chen X., Qian F., Bai X., Zhao D., Zhang X., Li J., He C., Shi C., Tao J., Zhao N. Formation of the orientation relationship-dependent interfacial carbide in Al matrix composite affected by architectured carbon nanotube. Acta Mater. 2022. 228: 117758. https://doi.org/10.1016/j.actamat.2022.117758
Sadeghi B., Cavaliere P., Pruncu C.I. Architecture dependent strengthening mechanisms in graphene/Al heterogeneous lamellar composites. Mater. Character. 2022. 188: 111913. https://doi.org/10.1016/j.matchar.2022.111913
Qiu Z., Zhang Z., Xiong Y., Luo X., Li Z., Zheng K., Hu W. Size effects of graphene sheets on the strengthening mechanism of Al-graphene composites: A molecular dynamics study. Appl. Surf. Sci. 2022. 596: 153546. https://doi.org/10.1016/j.apsusc.2022.153546
Demianenko E., Ilchenko M., Grebenyuk A., Lobanov V. A theoretical study on orthosilicic acid dissociation in water clusters. Chem. Phys. Lett. 2011. 515(4-6): 274. https://doi.org/10.1016/j.cplett.2011.09.038
Matveev A.V., Neyman K.M., Pacchioni G., Rosch N. Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface. Chem.Phys. Lett. 1999. 299(6): 603. https://doi.org/10.1016/S0009-2614(98)01183-X
Ma L., Wang J., Hao Y., Wang G. Density functional theory study of FePdn (n = 2-14) clusters and interactions with small molecules. Comput. Mater. Sci. 2013. 68: 166. https://doi.org/10.1016/j.commatsci.2012.10.014
Montejo-Alvaro F., Oliva J., Herrera-Trejo, M. Hdz-García H. M., Mtz-Enriquez A.I. DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots. Theor. Chem. Acc. 2019. 138: 37. https://doi.org/10.1007/s00214-019-2428-z
Barca G., Bertoni C., Carrington L., Datta D., De Silva N., Deustua J.E., Fedorov D.G., Gour J.R., Gunina A.O., Guidez E., Harville T., Irle S., Ivanic J., Kowalski K., Leang S.S., Li H., Li W., Lutz J.J., Magoulas I., Mato J., Mironov V. Recent developments in the general atomic and molecular electronic structure system. J. Chem. Phys. 2020. 152(15): 154102. https://doi.org/10.1063/5.0005188
Becke A.D. Density functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993. 98(7): 5648. https://doi.org/10.1063/1.464913
Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 1988. 37(2): 785. https://doi.org/10.1103/PhysRevB.37.785
Voitko K., Tóth A., Demianenko E., Dobos G., Berke B., Bakalinska O., Grebenyuk A., Tombácz E., Kuts V., Tarasenko Y., Kartel M., László K. Catalytic performance of carbon nanotubes in H2O2 decomposition: Experimental and quantum chemical study. J. Colloid Interf. Sci. 2015. 437: 283. https://doi.org/10.1016/j.jcis.2014.09.045
Ernzerhof M., Scuseria G.E. Assessment of the Perdew−Burke−Ernzerhof exchange-correlation functional. J. Chem. Phys. 1999. 110(11): 5029. https://doi.org/10.1063/1.478401
Dimakis N., Gupta S., Wadud R., Bhatti M.I. Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain. Data in Brief. 2022. 42: 108054. https://doi.org/10.1016/j.dib.2022.108054
Jabed M.A., Zhao J., Kilin D., Yu T. Understanding of light absorption properties of the N-doped graphene oxide quantum dot with TD-DFT. J. Phys. Chem. C. 2021. 125(27): 14979. https://doi.org/10.1021/acs.jpcc.1c03012
Head-Gordon M., Pople J.A., Frisch M.J. MP2 energy evaluation by direct methods. Chem. Phys. Lett. 1988. 153(6): 503. https://doi.org/10.1016/0009-2614(88)85250-3
DOI: https://doi.org/10.15407/hftp13.04.391
Copyright (©) 2022 E. M. Demianenko, M. I. Terets, L. M. Ushakova, S. V. Zhuravskyi, Yu. I. Sementsov, V. V. Lobanov, O. V. Filonenko, V. S. Kuts, A. G. Grebenyuk, M. T. Kartel
This work is licensed under a Creative Commons Attribution 4.0 International License.