A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbo
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ORIGINAL PAPER
A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites Pramod Rakt Patel 1 & Sumit Sharma 1
&
S. K. Tiwari 1
Received: 8 March 2020 / Accepted: 5 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Carbon nanotube (CNT)–reinforced aluminum (Al) composites are being developed to replace the conventional materials due to the enhanced stiffness for more cost-effective engineering applications. In the present study, a qualitative analysis has been conducted on carbon nanotube aluminum (CNT-Al) composites to predict the effect of CNT volume fraction, diameter, and structure (zigzag, armchair) on elastic modulus, shear modulus, bulk modulus, and ultimate tensile strength (UTS) through molecular dynamics simulation. This study shows that the elastic modulus was improved by 105% compared with pure Al, for the CNT-Al composite reinforced with the (4, 4) armchair SWCNT at a volume fraction of 8.79%. The highest value of Young’s modulus of 130.37 GPa occurred at the volume fraction of 11.75% for zigzag SWCNT. The CNT-Al composites showed better UTS for the Al matrix reinforced with larger diameter CNT. An enhancement of 31.65% was observed in the UTS of CNT-Al composite from 4.74 to 6.24 GPa with (6, 6) CNT at 0.51% volume fraction. Elastic and bulk moduli were found to improve with a higher volume fraction of CNTs. The CNT-Al composite reinforced with smaller diameter CNT’s have better elastic modulus than those reinforced with larger diameter CNT for the same volume fraction. Keywords Carbon nanotube . Aluminum . Molecular dynamics . Elastic modulus, UTS
Introduction Aluminum (Al) has been popularly considered as a matrix material in the aerospace, automotive, and military organizations due to its low density, outstanding properties, and abundance in the earth’s crust [1]. In the past decades, the main focus was to enhance the mechanical properties of Al by embedding it with carbon nanotubes (CNTs) due to their remarkable strength [2, 3]. CNTs exhibit better stiffening and strengthening efficiencies than conventional reinforcements in composites due to their impressive surface to volume ratio, novel structural properties [4], and C–C sp2 bonding [5]. The inhomogeneous Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04509-y) contains supplementary material, which is available to authorized users. * Sumit Sharma [email protected] 1
Department of Mechanical Engineering, Dr BR Ambedkar National Institute of Technology, Jalandhar, Punjab, India
dispersion and orientation of the CNTs in the Al matrix and the fabrication of bulk composites are the major hurdles [2, 6–9] in the commercialization of Al composites for space applications. Experimental investigation at the nanoscale is expensive and challenging, as indicated by the rather scattered data in various studies [10, 11]. Alternatively, computational methods
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