PPPP PMohsenP,PP andPoster Session, Thursday, June 17Theme F686 - N11233Study the Effect of Carbon Nanotube Orientation on the Shear Modulus of SWCNT/polymerComposites us<strong>in</strong>g Hierarchical MD/FE Multiscale Model<strong>in</strong>g111,23Abbas MontazeriP P*,P P SadeghiPPReza NaghdabadiP Hasehm Rafii-TabarP12PInstitute for Nano Science and Technology, Sharif University of Technology, Tehran, IranPDepartment of Mechanical Eng<strong>in</strong>eer<strong>in</strong>g, Sharif University of Technology, Tehran, IranPDepartment of Medical Physics and Biomedical Eng<strong>in</strong>eer<strong>in</strong>g, and Research Centre for Medical Nanotechnology and Tissue Eng<strong>in</strong>eer<strong>in</strong>g,Shahid Beheshti University of Medical Sciences, Ev<strong>in</strong>, Tehran, Iran.Abstract- In this paper, a comb<strong>in</strong>ation of molecular dynamics (MD) and f<strong>in</strong>ite element method (FEM) is used to predict the effect of CNTorientation on the shear modulus of nanocomposites conta<strong>in</strong><strong>in</strong>g SWCNTs as re<strong>in</strong>forc<strong>in</strong>g elements. The results show that <strong>in</strong> the case of 45 orientation, SWCNTs have the most effect on the shear modulus of polymer composites.Recent experimental and theoretical <strong>in</strong>vestigations havedemonstrated that substantial improvements <strong>in</strong> the mechanicalproperties of polymers can be obta<strong>in</strong>ed by us<strong>in</strong>g small volumefractions of carbon nanotubes as re<strong>in</strong>forc<strong>in</strong>g materials.Various properties such as elastic modulus and break strength,yield strength, max stra<strong>in</strong>, buckl<strong>in</strong>g behavior, hardness,ductility and toughness, fatigue life and fatigue properties,creep performance and glass transition temperature have beenmeasured <strong>in</strong> these studies. A noticeable void <strong>in</strong> currentliterature is the lack of a computational model for determ<strong>in</strong><strong>in</strong>gthe shear modulus of these nanocomposites. Meanwhile, thestudy of shear deformation is of particular <strong>in</strong>terest as not onlyit is a basic mode of deformation at the microscopic level, butit also could be used to create high orientation throughout alarge cross section of polymer material. Highly orientedpolymers are well-known to exhibit enhanced mechanicalproperties. Furthermore, shear failure is one of the mostfamous failure mechanisms of nanotube re<strong>in</strong>forcedcomposites. In addition, shear deformation of nanocompositeshas a great effect on the shear-based production techniques ofthese nanostructures like shear mix<strong>in</strong>g methods.The objective of the present article is to analyze the effect ofs<strong>in</strong>gle-walled carbon nanotube alignment on the shearmodulus of SWCNT-re<strong>in</strong>forced polymer composites us<strong>in</strong>g anew hierarchical MD/FE multiscale method. To achieve thisend, first, a transverse-isotropic elastic model of SWCNTs isformulated that comb<strong>in</strong>es methods from cont<strong>in</strong>uum elasticitytheory and molecular dynamics simulation. This model isemployed to predict the transverse-isotropic elastic propertiesof SWCNTs. MD simulations are used to model themechanical behavior of SWCNTs under axial, torsional andradial load<strong>in</strong>gs. Also, cont<strong>in</strong>uum-based models us<strong>in</strong>g thel<strong>in</strong>ear elasticity theory were employed to model themechanical behavior of SWCNTs under these load<strong>in</strong>gconditions. The methodology developed here<strong>in</strong> comb<strong>in</strong>es aunit cell cont<strong>in</strong>uum model with MD simulations to determ<strong>in</strong>ethe transverse-isotropic elastic constants of SWCNTs. Theseatomically <strong>in</strong>formed carbon nanotubes are used <strong>in</strong> a f<strong>in</strong>iteelement simulation <strong>in</strong> the next step to <strong>in</strong>vestigate the effect ofs<strong>in</strong>gle-walled carbon nanotube alignment on the shearmodulus of CNT-based nanocomposites. Also, cont<strong>in</strong>uumbasedf<strong>in</strong>ite element formulation was implemented to analyzethe polymer matrix. Us<strong>in</strong>g this hierarchical MD/FE multiscalemodel, we could obta<strong>in</strong> the shear properties of thesenanocomposites based on the <strong>in</strong>teratomic <strong>in</strong>teractions ofSWCNT atoms with negligible computational costs.Figure 1. (a) A Schematic illustration of the four load<strong>in</strong>g conditionsof SWCNTs: (a) axial tension, (b) torsion, (c) uniform radial pressure(end view), and (d) non-uniform radial pressure (end view).The results depicted the noticeable effect of add<strong>in</strong>g SWCNTsas re<strong>in</strong>forcement on the shear deformation of polymers.Increas<strong>in</strong>g the carbon nanotube orientation from 0° caused an<strong>in</strong>crease <strong>in</strong> the shear modulus of the polymer up to 45° andthen, the re<strong>in</strong>forcement role of SWCNT decreased. Note that<strong>in</strong> 90°, there was not any change <strong>in</strong> the shear modulus ofpolymer due to addition of the SWCNT. The fact thatmaximum shear modulus of nanocomposite appears <strong>in</strong> thecase of 45° carbon nanotube orientation, arises from thetransverse-isotropic elastic properties of SWCNTs as depictedby the hybrid MD/cont<strong>in</strong>uum model presented <strong>in</strong> this work.The results revealed that longitud<strong>in</strong>al Young’s modulus of theSWCNT was much greater than this elastic constant <strong>in</strong> thetransverse direction. Hence it was anticipated that <strong>in</strong> the caseof 45° where the resultant tensile force of the shear forcesimposed on the side walls corresponds to the axial direction ofthe SWCNT, the maximum <strong>in</strong>crease <strong>in</strong> the shear modulus ofSWCNT-re<strong>in</strong>forced composites should be obta<strong>in</strong>ed. Oursimulation results confirmed the idea.*Correspond<strong>in</strong>g author: a_montazeri@mehr.sharif.edu6th Nanoscience and Nanotechnology Conference, zmir, 2010 749
PP andPPoster Session, Thursday, June 17Theme F686 - N11230BElectrical and Magnetic Properties of La0.67Ca0.33MnO3SrTiO 3 Nanocomposites111UShailendra S<strong>in</strong>gh RajputUP P*, Leena JoshiP Sunita Keshri (Shaw)P1PDepartment of Applied Physics, Birla Institute of Technology, Mesra, Ranchi-835215, IndiaAbstractA composite series, has been studied <strong>in</strong> order to <strong>in</strong>vestigate the <strong>in</strong>fluence of STO phase onstructural and magneto transport properties of LCMO phase. By X ray diffraction and scann<strong>in</strong>g electron microscopy we f<strong>in</strong>d that there is no<strong>in</strong>terdiffusion between the LCMO and STO phases. The EDX results show that the gra<strong>in</strong>s which are smaller <strong>in</strong> size and ma<strong>in</strong>ly distributed atthe gra<strong>in</strong> boundaries and on the surfaces of LCMO gra<strong>in</strong>s are of STO phase. Measurements of resistivity on these samples reveal that parentsample shows a dist<strong>in</strong>ct metal <strong>in</strong>sulator transition. The series exhibits a conduction threshold at , up to which extr<strong>in</strong>sictransition temperature decreases along with an <strong>in</strong>crease <strong>in</strong> extr<strong>in</strong>sic magnetoresistance; whereas above these trends of variation arereversed. The magnetic phase transitions have been studied by the temperature variation of real () component of AC susceptibility as shownbelow. The parent LCMO sample undergoes a PM FM transition at . After addition of STO, rema<strong>in</strong>s almost same.Recently extensive research <strong>in</strong> nanotechnology andnanoscience is be<strong>in</strong>g carried out worldwide. Ananocomposite material composed of two differentnanometer-sized crystallites would have significantlyhigher contact area between the two compounds, and maytherefore posses an enhanced magneto electric effect. Oneof the most serious problems <strong>in</strong> the practical application ofnew manganite colossal magnetoresistance (CMR)materials rema<strong>in</strong>s to be their <strong>in</strong> sufficient magnetoresistive(MR) response at room temperature <strong>in</strong> weak magneticfields, used <strong>in</strong> most of the potentially <strong>in</strong>terest<strong>in</strong>g devices[1]. Much effort has been made to enhance the propertiesof these materials, such as synthesiz<strong>in</strong>g CMR–<strong>in</strong>sulatorcomposites. These extr<strong>in</strong>sic effects rely on the existence ofan <strong>in</strong>sulat<strong>in</strong>g tunnel<strong>in</strong>g barrier separat<strong>in</strong>g theferromagnetic gra<strong>in</strong>s. Such attempts <strong>in</strong>clude LCMO BTO[2], LCSMO CoFeR2ROR4R [3] etc and so on. Most of suchresults show enhancement <strong>in</strong> MR. Our previous work hasshown that mak<strong>in</strong>g LSMO-based composite provides anefficient way to enhance and control electrical transportand MR [4]. In present report the magnetic and electricproperties of a series of CMR ferroelectric (FE)composites have been studied.A composite series where= 0.0, 0.10, 0.15, 0.20, 0.30 and 0.40 samples wereprepared <strong>in</strong> two steps. In this process firstly s<strong>in</strong>gle phaseLCMO was prepared by pyrophoric method. It was thenmixed with f<strong>in</strong>e powder of STO (Alfa Aesar, 99.99%) <strong>in</strong>required ratio and pressed <strong>in</strong>to pellets. The pellets wereResistivity(cm)x=0.40x=0.30x=0.20x=0.10x=0.050 100 150 200 250 300T (K)Figure 1. Temperature variation of resistivity for compositef<strong>in</strong>ally s<strong>in</strong>tered at 900 C <strong>in</strong> air for 2 hr, and then slowlyfurnace cooled to room temperature..The XRD and SEM analysis exhibits that the compositesconsist of two phases: one is LCMO perovskite phase; theother is STO phase, which clearly <strong>in</strong>dicates thecoexistence of LCMO and STO phases. The variation ofresistivity as a function of temperature <strong>in</strong> zero fields for allcomposites <strong>in</strong> the temperature range 10–300K is shown <strong>in</strong>Figure 1. The parent LCMO sample shows metal- <strong>in</strong>sulator(M-I) transition at a temperaturefollowed bya broad hump. In all grown composites of this series, asmall peak correspond<strong>in</strong>g to M-I transition of parentLCMO occurs at 240K. With the <strong>in</strong>crease of STO contentupto to , decreases and resistivity () at<strong>in</strong>creases as shown <strong>in</strong> Figure. But for , a reversetrend is observed, i. e. aga<strong>in</strong> <strong>in</strong>creases with a smalldecrease <strong>in</strong> resistivity. The magnetic phase transitions havebeen studied by the temperature variation of real ()component of AC susceptibility. The LCMO sampleundergoes a PM-FM transition at Tc ~270K. After addition (Arbitrary unit)x=0.40x=0.30x=0.20x=0.10x=0.00 50 100 150 200 250 300T (K)Figure 2. Real part of AC susceptibility for all samplesof BTO, Tc rema<strong>in</strong>s almost same <strong>in</strong>dicat<strong>in</strong>g thatstoichiometry of LCMO phase with<strong>in</strong> the gra<strong>in</strong>s rema<strong>in</strong>sessentially unchanged. S<strong>in</strong>ce STO is nonmagnetic <strong>in</strong> themeasured temperature range, the ferromagnetic order ofthe composites comes up only from LCMO.In summery a nanocomposites series has been preparedby pyrophoric method. From XRD, and SEM results thecoexistence of both the phases has been confirmed. Theparent sample shows a dist<strong>in</strong>ct transition at .From resistivity data it is concluded that for this series,conduction threshold occurs at STO content. S.Keshri gratefully acknowledges Department of Scienceand Technology (DST), India for f<strong>in</strong>ancial assistance. L.Joshi and S. S. Rajput gratefully acknowledge Council ofScientific and Industrial Research and DST, India forprovid<strong>in</strong>g fellowship, respectively.* Correspond<strong>in</strong>g author: HTShailendra.phy@gmail.comT[1] Daughton, J-M., 1999. GMR application, J. Magn. Magn. Mater,192: 334-342.[2] Keshri, S., Joshi, L., Rout, S-K., 2009. Influence of BTO phase onstructural, magnetic and electrical properties of LCMO, J. ofAlloys and Compd., 485: 501-506.[3] Xiong, C-S., et al., 2009. Electrical properties and magnetoelectriceffect measurement <strong>in</strong> La0R.7RCaR0.2RSrR0.1RMnOR3R/xCoFeR2ROR4Rcomposites, J. of Alloys and Compd. 474: 316-320.6th Nanoscience and Nanotechnology Conference, zmir, 2010 750
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