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N. Chandra Department of Mechanical Engineering Florida State/Florida A&M University Tallahassee FL 32310
Things Manmade
1 cm 10 mm Head of a pin 1-2 mm
The Microworld
10-5 m
Microwave
Ant ~5 mm
Infrared
O O
The Nanoworld
~10 nm diameter
10-8 m
0.01 m 10 nm
Ultraviolet
10-7 m
Visible
1,000 nanometers = 10 m 1 micrometer Zone plate x-ray lens Outermost ring spacing ( m) ~35 nm
-6
0.1 m 100 nm
Combine nanoscale building blocks to make novel functional devices, e.g., a photosynthetic reaction center with integral semiconductor storage
ATP synthase
Soft x-ray
10-10 m
0.1 nm
Quantum corral of 48 iron atoms on copper surface positioned one at a time with an STM
Office of Basic Energy Scienc Office of Science, U.S. DOE Version 03-05-02
Multi-Functional Materials
Revolutionary Aircraft Concepts (30% less mass, 20% less emission, 25% increased range)
Reusable Launch Vehicle (20% less mass, 20% less noise) Adaptive Self-Repairing Space Missions
Source: NASA Ames AMML
Library of Congress inside a sugar cube Bottom-up manufacturing Materials (100x) stronger but lighter than steel Speed and efficiency of computer chips & transistors Nano contrast agents for cancer cell detection Contaminant removal from water & air Double energy efficiency of solar cells
*From Nanotechnology Magazine (nanozine.com)
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CNTs can span 23,000 miles without failing due to its own weight. CNTs are 100 times stronger than steel. Many times stiffer than any known material Conducts heat better than diamond Can be a conductor or insulator without any doping. Lighter than feather.
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Carbon Nanotubes: Graphite sheet rolled into a tube Single wall and Multiwall nanotubes Zigzag, armchair and chiral nanotubes Length ~ 100 nm to few m Diameter~ 1 nm
Applications
V is c o - e la s t i c m e d iu m C a rb o n n a n o tu b e s in d if f e r e n t o r i e n t a t io n
Nano sensors Medical Functionalapplications Nano Energy High strength composites electronics storage composites
C60, C70, C80 are fullerens. Graphene sheets are rolled into tubes, r = na + mb Chirality is based on the angle .
Point defects such as vacancies Topological defects caused by forming pentagons and heptagons e.g. 5-7-75 defect Hybridization defects caused due to fictionalization
Role of defects
Mechanical properties
Changes in stiffness observed. Stiffness decrease with topological defects and increase with functionalization Defect generation and growth observed during plastic deformation and fracture of nanotubes Composite properties improved with chemical bonding between matrix and nanotube Topological defects required to join metallic and semi-conducting CNTs Formation of Y-junctions End caps Hydrogen storage, sensors etc
Electrical properties
Other applications
Stress Measures
Total Volume
Virial stress
1 N 1 1 N ij = m vi v j fi rj 2 2
Averaging Volume for Lutsko stress
Y
BDT stress
ij
Atomic Volume
1 =
1 1 N mvi v j rj fi 2 2
Averaging Volume
Lutsko stress
lutsko ij
N 1 1 N ( r ) = Lutsko mvi v j rj fi l =1 2 2 = +1 1
Defect free nanotube mesh of hexagons Strain calculated using displacements and derivatives shape functions in a local coordinate system formed by tangential (X) and radial (y) direction of centroid and tube axis Area weighted averages of surrounding hexagons considered for strain at each atom Similar procedure for pentagons and heptagons
X Y X Y Z i G j l Z
60
Bulk Stress (E=1.002 TPa) Lutsko Stress (E= 0.997 TPa) BDT Stress (E= 1.002 TPa)
50
Stress (GPa)
40
30
20
Strain
Effect of Diameter
50
40
stiffness values of defects for various tubes with different diameters do not change significantly
(9,0) at defect (10,0) at defect (11,0) at defect (13,0) at defect (15,0) at defect (9,0) no defect (10,0) no defect (11,0) no defect (13,0) no defect (15,0) no defect
S tre ss (G P a )
30
20
Stiffness in the range of 0.61TPa to 0.63TPa for different (n,0) tubes Mechanical properties of defect not significantly affected by the curvature of nanotube
10
0.01
0.02
0.03
0.04
0.05
0.06
Strains
stress strain curves for different (n,0) tubes with varying diameters.
Stress is present at zero strain values. This corresponds to stress due to curvature It is found to decrease with increasing diameter Basis for stress calculation graphene sheet Brenner et. al.1 observed similar variation in energy at zero strain
(8,0)
(9,0)
Sress (GPA)
(10,0)
(11,0)
2
(12,0)
1
(20,0) (25,0)
0 0.1
0.2
0.3
1/Radius (A)
Lutsko stress profile for (9,0) tube with type I defect shown below Stress amplification observed in the defected region This effect reduces with increasing applied strains In (n,n) type of tubes there is a decrease in stress at the defect region
60
50
5 % Applied S train
S tre s s ( G p a )
40
3 % Applied S train
30
20
1 % Applied S train
0 % Applied S train
10 -20 -10 0 10 20
z - position
50
40
Stress (GPa)
30
20
10
Type II defect
0.025
0.05
0.075
0.1
Strain
-Reduction in stiffness in the presence of defect from 1 Tpa -Initial residual stress indicates additional forces at zero strain -Analogous to formation energy
Matrix can be
Polypropylene1 PMMA2 Polycarbonate3 Polystyrene4 poly(3-octylthiophene) (P3OT)5
Andrews R, Jacques D, Minot M, Rantell T, Macromolecular Materials And Engineering 287 (6): 395-403 (2002) 2 Cooper CA, Ravich D, Lips D, Mayer J, Wagner HD Composites Science And Technology 62 (7-8): 1105-1112 (2002) 3 Potschke P, Fornes TD, Paul DR Polymer 43 (11): 3247-3255 MAY (2002) 4 Safadi B, Andrews R, Grulke EA Journal Of Applied Polymer Science 84 (14): 2660-2669 (2002) 5 Kymakis E, Alexandou I, Amaratunga GAJ Synthetic Metals 127 (1-3): 59-62 (2002) Namas Chandra Nov 1, 2002 CSIT-Computational Nanotechnology Slide-18
Matrix
Epoxy Epoxy
Exptl
Vol% CNT 2.85 (tension) 2.85 (comp)
Calculation Parallel
9.60 9.60
EC
EM
EC
EM
Series
1.03 1.03
1.13 1.4
Andrews 99
Petroleum pitch
0.33
1.20
9.09
1.003
1.62
2.29
12.46
1.016
Gong 00
1.0057
1.25
4.98
1.0057
Qian 00
Polystyrene
0.49
1.24
4.9151
1.0049
Ma00 Andrews02
PET Polystyrene
PPA
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Origin: Chemical reaction during thermal-mechanical Processing and service conditions, e.g. Aging, Coatings, Exposures at high temp.. Issues: Chemistry and architecture effects on mechanical properties. Approach: Analyze the effect of size of reaction zone and chemical bond strength (e.g. SCS-6/Ti matrix and SCS-6/Ti matrix )
In te r
fa
ce
Origin: CTE mismatch between fiber and matrix. Issues: Significantly affects the state of stress at interface and hence fracture process Approach: Isolate the effects of residual stress state by plastic straining of specimen; and validate with numerical models.
CNTs
Properties affected
Trans. & long. Stiffness/strength Fatigue/Fracture
Thermal/electronic/magnetic
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Functionalized Nanotubes
Change in hybridization (SP2 to SP3) Experimental reports of different chemical attachments Application in composites, medicine, sensors Functionalized CNT are possibly fibers in composites
How does functionalization affect the elastic and inelastic deformation behavior and fracture
120 o
o 108
Graphite
Diamond
Functionalized nanotubes
25
S tre ss (G p a )
20
15
10
(10,10) CNT
0.84 T Pa
Stiffness increase is more for higher number of chemical attachments Stiffness increase higher for longer chemical attachments
0.01
0.02
0.03
0.04
S train
Stiffness increase is more for higher number of chemical attachments Stiffness increase higher for longer chemical attachments
Contour plots
Stress (GPa) Stress (GPa)
(a)
Stress (GPa) Stress (GPa)
(b)
Stress (GPa)
(c)
(d)
(e)
(f)
Stress contours with one chemical attachment. Stress fluctuations are present
Radius variation
with vinyl attachments without attachments
Increased radius of curvature at the attachment because of change in hybridization Radius of curvature lowered in adjoining area
Radius
7 6.9 6.8 6.7 6.6 100 200 300 400 Higher stress at
Atom Number
Stress (GPa)
Stress (GPa)
(b)
Stress (GPa)
(c)
(d)
(e)
(f)
Defects Evolve at much lower strain of 6.5 % in CNT with chemical attachments Onset of plastic deformation at lower strain. Reduced fracture strain
Matrix Fiber
Simulation conditions
Corner atoms of hydrocarbon attachments fixed Displacement applied as shown 0.02A/1500 steps T=300K
Interfacial shear
Max load Typical interface shear force pattern. Note zero force after Failure (separation of chemical attachment) After Failure
R a to ( V ) e ci n e / A
5 4 3 2 1 0 -1
1 0
1 5
D p c m n (A is la e e t )
250,000 steps
8 7 6 5
Debonding
Rebonding
Force (eV/A)
4 3 2 1 0 -1 -2 0 5 10 15
Failure
displacement (A)
Matrix
Energy for debonding of chemical attachment 3eV Strain energy in force-displacement plot 20
8 7
8
6 5
7 6 5
F rc o e(eV ) /A
Force (eV/A )
5 4 3 2 1 0 -1 -2 0 5 10 15
Force (eV/A)
5 10 15
3 2 1 0
4 3 2 1 0
-1 -2 0
-1 -2 0 5 10 15
displacement (A)
8
8
displacement (A)
8 7 6 5
displacement (A)
7
7
6 5
6 5
Force (eV/A)
Force (eV/A)
4 3 2 1 0 -1 -2 0 5 10 15
4 3 2 1 0 -1 -2 0 5 10 15
Force (eV/A)
4 3 2 1 0 -1 -2 0 5 10 15
displacement (A)
displacement (A)
displacement (A)
Increasing the length of attachment increases region a Decreasing the number of attachments extends region b
6 5
Peak force
F orce(ev/A )
4 3 2 1 0
c
(c)
d
(d)
a
(a)
(b)
(e) failure
-1 -2 0 5 10 15
Displacement (A)
b a
Temperaturedependenceofpullouttests
Temperature 50 K
Temperature 300 K
8
8
8
Temperature 1000 K
Force (eV/A )
Force (eV/A )
Force (eV/A )
2
0
0 5
Displacement (A)
10
15
Displacement (A)
10
15
Displacement (A)
10
15
Temperature 2000 K
Force (eV/A )
Displacement (A)
10 15
Non-BondedInteractions
Energy (eV)
Displacement (A)
EnergyrequiredtopulloutCNTfromnonbondedmatrixisofthe orderof5eV(112kcal/mol)
Compressiveloadingofcarbonnanotubes
UsingsurfacemodifiedCNTincompositesimprovesresistancetobuckling
ThermalStresses
Stress (GPa)
0.8 0.7 0.6 0.5 0.4 0.3 0.2 0.1 0 100 200 300 400 500
11 22 11 22
Temperature (K)
Thermalstressishigherforfunctionalizednanotubeinpolymermatrix
Assumptions
Nanotubes deform in linear elastic manner Interface character completely determined by tractiondisplacement plot
u
Ty p ica l
p lo t
M a t r ix
F ib e r (N a n o t u b e )
2
D i s p la c e m e n t ( )
(a)
(c )
M a tr ix
F ib e r (N a n o t u b e )
2
(d)
Traction (G Pa)
Traction(GPa)
5 10 15
10
15
20
25
(a)
0.5
0.6
Traction (GPa)
0.4
Tractio (GPa) n
0.5
0.4
0.3
0.3
0.2
0.2
0.1
0.1
0 5 10 15
10
15
20
25
(b)
ABAQUS with user element for cohesive zone model Linear elastic model for both matrix and CNT About 1000 elements and 100 elements at interface
Parametric studies
Variation of CNT content for different interface strengths
35 30
Perfect Interface
25
Interface Strength = 5 GPa
20
Interface Strength = 500 MPa
15
Interface Strength = 50 MPa
10
5 0 5 10
15
20
Volume % CNT
Parametric studies
Variation of matrix stiffness for different interface strengths
40
Perfect Interface Interface strength= 5 GPa
35 30 25 20 15 10
Pure Matrix Interface strength= 50 MPa Interface strength= 5 MPa Interface strength= 500 MPa
5 0
10
Parametric studies
Variation of fiber stiffness for different interface strengths Fiber Volume = 7.7%
Matrix E = 3.5 GPa CNT
20
SiC Fiber
18 16 14 12 10
Glass Fiber
Carbon Fiber
Perfect Interface
8 6
Very low interface strength = 5 MPa
Summary
Nanotechnology will have great impact in many fields. Manipulating atoms to achieve unusual properties will be a continuing research topic. Interfaces at atomic scale play a different role than microscale interfaces At atomic level, the mechanical behavior is quite different. Interfaces can be chemically altered to obtain high stiffness and strength properties in composites.
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Acknowledgement
Prof. L. vanDommelen, A. Srinivasan, U. Chandra Dr. S. Namilae, C. Shet S. Guan, M. Naveen, Girish, Xanan, J. Kohle, Jason Montgomery
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Further References
N. Chandra, S. Namilae, and C. Shet, Local elastic properties of carbon nanotubes in the presence of Stone -Wales defects, Physical Review B, 69, 094101, (2004). S. Namilae, N. Chandra, and C. Shet, Mechanical behavior of functionalized nanotubes, Chemical Physics Letters 387, 4-6, 247-252, (2004) N. Chandra and S. Namilae, Multi-scale modeling of nanocystalline materials, Materials Science Forum, 447448, 19-27, (2004).. C. Shet, N. Chandra, and S. Namilae, Defect-defect interaction in carbon nanotubes under mechanical loading, Mechanics of Advanced Materials and Structures, (2004) (in print). C. Shet, N. Chandra, and S. Namilae, Defect annihilations in carbon nanotubes under thermo-mechanical loading, Journal of Material Sciences , (in print). S. Namilae, C. Shet, N. Chandra and T.G. Nieh, Atomistic simulation of grain boundary sliding in pure and magnesium doped aluminum bicrystals, Scripta Materialia 46, 49-54 (2002). S. Namilae, C. Shet, N. Chandra and T.G. Nieh, Atomistic simulation of the effect of trace elements on grain boundary of aluminum, Materials Science Forum, 357-359, 387-392, (2001). C. Shet, H. Li and N. Chandra, Interface Models for grain boundary sliding and migration, Materials Science Forum 357-359, 577-586, (2001). N. Chandra and P. Dang, Atomistic Simulation of Grain Boundary Sliding and Migration, Journal of Materials Science, 34, 4, 656-666 (1998). N. Chandra, Mechanics of Superplastic Deformations at Atomic Scale, Materials Science Forum, 304, 3, 411419 (1998).
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Further References
C. Shet and N. Chandra, The effect of the shape of the cohesive zone curves on the fracture responses, Mechanics of Advanced Materials and Structures, 11(3), 249-276, (2004). N. Chandra and C. Shet, A Micromechanistic Perspective of Cohesive Zone Approach in Modeling Fracture. Computer Modeling in Engineering & Sciences, CMES, Computer Modeling in Engineering and Sciences, 5(1), 21-34, (2004)) H. Li and N. Chandra, Analysis of Crack Growth and Crack-tip Plasticity in Ductile Material Using Cohesive Zone Models, International Journal of Plasticity, 19, 849-882, (2003). N. Chandra, Constitutive behavior of Superplastic materials, International Journal for nonlinear mechanics, 37, 461-484, (2002). N. Chandra, H. Li, C. Shet and H. Ghonem, Some Issues in the Application of Cohesive Zone Models for Metal-ceramic Interface. International Journal of Solids and Structures, 39, 2827-2855, (2002). C. Shet and N. Chandra, Analysis of Energy Balance When Using Cohesive Zone Models to Simulate Fracture Process, ASME Journal of Engineering Materials and Technology, 124, 440-450, (2002). N. Chandra, Evaluation of Interfacial Fracture Toughness Using Cohesive Zone Models, Composites Part A: Applied Science and Manufacturing, 33, 1433-1447, (2002). C. Shet, H. Li and N. Chandra, Interface Models for grain boundary sliding and migration, Materials Science Forum 357-359, 577-586, (2001).
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Further References
N. Chandra and H. Ghonem, Interfacial Mechanics of push-out tests: theory and experiments, Composites Part A: Applied Science and Manufacturing, 32, 3-4, 575584, (2001). D. Osborne, N. Chandra and, H. Ghonem, Interface Behavior of Ti Matrix Composites at elevated temperature, Composites Part A: Applied Science and Manufacturing, 32, 3-4, 545-553, (2001). N. Chandra, S. C. Rama and Z. Chen, Process Modeling of Superplastic materials, Materials Transactions JIM, 40, 8, 723-726 (1999). S. R. Voleti, C. R. Ananth and N. Chandra, Effect of Fiber Fracture and Matrix Yielding on Load Sharing in Continuous Fiber Metal Matrix Composites, Journal of Composites Technology and Research, 20, 4, 203-209, (1998). C.R. Ananth, S. R. Voleti and N. Chandra, Effect of Fiber Fracture and Interfacial Debonding on the Evolution of Damage in Metal Matrix Composites, Composites Part A, 29A, 1203-1211, (1998) S. Mukherjee, C. R. Ananth and N. Chandra, Effect of Interface Chemistry on the Fracture Properties of Titanium Matrix Composites, Composites Part A, 29A, 12131219, (1998) S. R. Voleti, C. R. Ananth and N. Chandra, Effect of Interfacial Properties on the Fiber Fragmentation Process in Polymer Matrix Composites, Journal of Composites Technology and Research, 20, 1, 16-26, (1998). S. Mukherjee, C. R. Ananth and N. Chandra, Evaluation of Fracture Toughness of MMC Interfaces Using Thin-slice Push-out Tests, Scripta Materialia, 36, 13331338 (1997). C. R. Ananth, S. Mukherjee, and N. Chandra, Effect of Time Dependent Matrix Behavior on the Evolution of Processing-Induced Residual Stresses in Metal Matrix Composites, Journal of Composites Technology and Research 19, 3, 134-141, (1997). S. Mukherjee, C. R. Ananth and N. Chandra, Effect of Residual Stresses on the Interfacial Fracture Behavior of Metal Matrix Composites, Composite Science and Technology, 57, 1501-112, (1997). C. R. Ananth and N. Chandra, Elevated temperature interfacial behavior of MMC: a computational study, Composites: Part A, 27A, 805-811 (1996). S. R. Voleti, N. Chandra and J R. Miller, Global-Local Analysis of Large-scale Composite Structures Using Finite Element Methods, Composites & Structures, 58, 3, 453-464, (1996). C. R. Ananth and N. Chandra, Evaluation of Interfacial Properties of Metal Matrix Composites from Fiber Push-out Tests, Mechanics of Composite Materials and Structures, 2, 309-328 (1995). Xie, Z.Y. and N. Chandra, Application of GPS Tensors to Fiber Reinforced Composites, Journal of Composite Materials, 29, 1448-1514, (1995). S. Mukherjee, H. Garmestani and N. Chandra, Experimental Investigation of Thermally Induced Plastic Deformation of MMCs Using Backscattered Kikuchi Method, Scripta Metallurgica et Materialia, 33, 1, 93-99 (1995). N. Chandra and C.R. Ananth, Analysis of Interfacial Behavior in MMCs and IMCs Using Thin Slice Push-out Tests', Composite Science and Technology, 54, 1 , 87100, (1995). C. R. Ananth and N. Chandra, Numerical Modeling of Fiber Push-Out Test in Metallic and Intermetallic Matrix Composites-Mechanics of the Failure Process', Journal of Composite Materials, 29, 11, 1488-1514, (1995). N. Chandra., C.R. Ananth and H. Garmestani, Micromechanical Modeling of Process-Induced Residual Stresses in Ti-24Al-11Nb/SCS6 Composite', Journal of Composite Technology and Research, 17, 37-46, (1994). Z. Xie and N. Chandra, Application of Equation Regulation Method to Multi-Phase Composites', International Journal of Non-linear Mechanics, 28, 6, 687-704, (1993).
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