deepak srivastava computational nanotechnology at csc/nas nasa ames research center moffett field,...
TRANSCRIPT
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Deepak Srivastava
Computational Nanotechnology at CSC/NAS
NASA Ames Research Center
Moffett Field, CA 95014
Collaborators:M. Menon – University of KentuckyK. Cho – Stanford UniversityD. Brenner – NC State UniversityR. Ruoff – Northwestern UniversityM. Osman – Washington State University
Computational Nanotechnology of Materials, Devices and Machines: Carbon Nanotubes
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http://www.ipt.arc.nasa.gov at Ames Research Center
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Simulation Techniques
•Large scale Classical Molecular Dynamics Simulations on a SharedMemory Architecture Computer
• Tersoff-Brenner reactive many-body potential for hydrocarbons
with long range LJ(6-12) Van der Walls interactions
• Parallel implementation on a shared memory Origin2000
• Quantum Molecular Dynamics Simulations
• Tight-binding MD in a non-orthogonal atomic basis
• Previous parametrization: silicon and carbon (M. Menon and K. R
Subbaswami, Phys. Rev. B 1993-94.
• Extended to heteroatomic systems including C, B, N, H
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Experimental Nanotechnology at Ames Research Center
http://www.ipt.arc.nasa.gov at Ames Research Center
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Nanomechanics of Nanomaterials
• Nanotubes are extremely strong highly elastic nanofibers
~ High value of Young’s Modulus (1.2 -1.3 T Pa for SWNTs)
~ Elastic limit upto 10-15% strain
• Dynamic response under axial compression, bending torsion
• redistribution of strain• sharp buckling leading to bond rupture• SWNT is stiffer than MWNT
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Nanomechanics of Nanomaterials
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Nanotubes in Composites
• Experiment: buckling and collapse of nanotubes embedded in polymer composites.
Buckle, bend andloops of thicktubes..
Local collapse orfracture of thintubes.
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Stiffness and Plasticity of Compressed C Nanotubes
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Plastic Collapse of an (8,0) Carbon Nanotube
Quantum Molecular Dynamics
•D. Srivastava, M. Menon and K. Cho, Phys. Rev. Lett. (1999)
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Plastic Collapse by Design
• Tube plastically collapses at the location of the defect• New types of heterojunctions can be created • Quantum dot effect in one dimensional system
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CxByNz Nanotubes
• Band gap engineering over a larger range
• BN ~ 5 eV• BC2N ~ 2 eV• C ~ 0 - 1 eV• BC3 ~ 0.5 eV
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BN Nanotubes - Structural Characteristics
• BN bond buckling effect:
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BN Nanotubes: Nanomechanics and Plasticity
• Comparison of Young’s modulus and elastic limit
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Anisotropic Plasticity of BN Nanotube
(a)
(b)
(c)
(d)
(e)
• Plastic collapse at 14.75% strain
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Anisotropic Plasticity of BN Nanotubes
Quantum Molecular Dynamics
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Comparison of Plastic Collapse of BN and C
Anisotropic strain release Isotropic strain release
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BN Nanotubes - Nanomechanics
•BN nanotube based composite with anisotropic plasticity• Nanostructured skin effect !
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Nanotube Electronics (Basics)
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Band Structure
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Nanoelectronics with Doping
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Nano Electromechanical Effects (NEMS)
Mechanical deformation alter the electronic deformationOf nanotubes : effect is chirality dependent
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Mechano-Chemical Effects: Kinky Chemistry
Cohesive Energy
BindingEnergy
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Functionalization of Nanotubes
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Mechano-Chemical Effects: Kinky chemistry
SEM images of MWNTs dispersed on a V-ridged Formvar substrate
D. Srivastava, J. D. Schall, D. W. Brenner, K. D. Ausman, M. FengAnd R. Ruoff, J. Phys. Chem. Vol. 103, 4330 (1999).
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Molecular Machines and Laser Motor
J. Han, A Globus and R. Jaffe
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Molecular Machines and Laser Motor
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Computational Nanotechnology: PSE
Simulations Experiments
Nanomanipulation in Virtual World
Next Generation of Technology and Products
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Comments
• compressed C nanotube nanomechanics in composites
• BN nanotube is almost as stiff as a C nanotube with even higher
elastic limit
• anisotropic plastic collapse is observed
~ nanostructured skin effect
~ functionality of a smart material
• concept of a mechanical kink catalyzed chemistry of flexible
nanoscale materials
~ kinky chemistry