Nanoindentation and nanoscratch behaviors of Ag/Ni multilayers

The hardness, elastic modulus and scratch behaviors of Ag/Ni mulitlayers deposited by evaporation have been carried out by nanoindentation and nanoscratch. It has been found that the hardness (H) increases, while the modulus (E) decreases, that is to say an increase of H/E as the periodicity decreases. Many mechanisms are included in nanoscratch, including initial elastic contact, plowing and fracture stage, in each multilayer. Coefficient of friction during plowing decreases with the decrease of the periodicity, which can be ascribed to decreasing material pile-up due to the increase of H/E. Elastic recovery after scratching also increases as the periodicity decreases because of the increase of H/E, which leads to improved wear resistance. The fracture stage will be postponed with decreasing periodicity, which also leads to better wear behavior.     

Structure and mechanical properties of titanium nitride/carbon nitride multilayers

The structure and mechanical properties of the multilayers consisting of 5-73 nm thick titanium nitride (TiN) and 4.6 nm thick carbon nitride (CN) have been investigated. It has been found that the CN layers are amorphous and the TiN layers thinner than 17 nm are amorphous. The TiN layers become crystallized as the thickness is increased to 30 nm or thicker. The hardness from the composite response of the multilayered films and their substrates determined using continuous stiff measurement is smaller than the film-only hardness (without substrate effects) calculated using Bhattacharya-Nix empirical equation. The hardness increases with raising the thickness of TiN layers. With the crystallization of the TiN layer, the multilayers become even harder than that calculated based on the rule of mixtures. However, no enhancement in hardness has been observed when the TiN layers are amorphous.     

Low-Dimensional Forest-Like and Desert-Like Fractal Patterns Formed in a DDAN Molecular System

Two kinds of forest-like and desert-like patterns are formed by thermal evaporation of 4-dicyanovinyl-N, Ndimethylamino-1-naphthalene （DDAN） onto SiO2 substrates. Based on thermal kinetics of the molecules on the substrate the transformation between the forest and desert patterns is due to two factors. The first one is the diffusion length, which is related to the deposition rate, the diffusion potential energy barrier and the substrate temperature. The second one is the strong interaction between the two polarity chemical groups of the molecules, which is beneficial to the formation of branches. Totally different patterns are also found on mica substrates, and are attributed to the anisotropic diffusion and the stronger interaction between DDAN molecules and the mica surface.     

Atomistic Failure Mechanism of Single Wall Carbon Nanotubes with Small Diameters

Single wall carbon nanotubes with small diameters （〈 5.0 A） subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C-C bond stretching and breaking in the bending nanotubes, we elucidate the atomistic failure mechanisms of nanotube with small diameters. In the folding zone of bending nanotube, a large elongation of C-C bonds occurs, accounting for the superelastic behaviour. The C-C bonds parallel to the axis direction of nanotube are broken firstly due to the sustained longitudinal stretching strain, giving rising to forming one-notch or two-notch bond-breaking mode depending on nanotube chirMities. The direct bond-breaking mechanism is responsible for the brittle fracture behaviour of nanotubes with small diameters.     

Mechanical Properties of Single-Walled （5,5） Carbon Nanotubes with Vacancy Defects

First-principles simulation is used to investigate the structural and mechanical properties of vacancy defective single-walled （5,5） carbon nanotubes. The relations of the defect concentration, distribution and characteristic of defects to Young＇s modulus of nanotubes are quantitatively studied. It is found that each dangling-bond structure （per supercell） decreases Young＇s modulus of nanotube by 6.1% for symmetrical distribution cases. However the concentrative vacancy structure with saturated atoms has less influence on carbon nanotubes. It is suggested that the mechanical properties of carbon nanotubes depend strongly upon the structure and relative position of vacancies in a certain defect concentration.     

Effect of barrier thickness on strain uniformity of wire in laterally aligned InGaAs/GaAs quantum wire nanostructures

The effect of barrier thickness on strain uniformity of a laterally aligned array of InGaAs quantum wire in GaAs matrix has been investigated with the finite elements method. A decrease in GaAs barrier thickness was predicted to assist the InGaAs wire to maintain its strain state in the central region up to a longer distance towards the edge of the wire along the width direction. It is suggested that, by reducing the spacing between the quantum wires, it is possible to improve uniformity of strains within the wire, thereby yielding more uniform opto-electronic properties such as sharp and narrow peaks in photoluminescence spectra.     

Size- and Temperature-Dependent Thermal Expansion Coefficient of a Nanofilm

The thermal expansion coefficient （TEC） of an ideal crystal is derived by using a method of Boltzmann statistics. The Morse potential energy function is adopted to show the dependence of the TEC on the temperature. By taking the effects of the surface relaxation and the surface energy into consideration, the dimensionless TEC of a nanofilm is derived. It is shown that with decreasing thickness, the TEC can increase or decrease, depending on the surface relaxation of the nanofilm.     

Lithium intercalation in MoO3: A comparison between crystalline and disordered phases

We report properties of lithium-intercalated MoO₃ crystalline and thin-film which are potential cathode materials for high energy density batteries. Discharge and charge reactions of MoO₃ electrodes in a non-aqueous Li⁺-electrolyte have been studied. The kinetically accessible discharge range amounts to 0x1.5 for Li insertion in Li _x MoO₃. Transport parameters such as the Li⁺ chemical diffusion coefficient, thermodynamic factor and ionic conductivity are investigated during the Li⁺ insertion process and discussed with respect to the crystallinity of the cathode material.     

Molecular dynamics study of effects of radius and defect on oscillatory behaviors of C60-nanotube oscillators

Using the micro-canonical ensemble, we investigate the oscillatory behaviors of some selected C60-nanotube oscillators by the classical molecular dynamics (MD) simulations method. The second-generation empirical bond-order potential and the van der Waals potential are used to describe bonding and nonbonding atomic interactions, respectively. In the process of simulation, two factors of the radius and vacancy defect of single-walled carbon nanotubes (SWCNTs) are discussed to investigate their effects on the oscillatory behaviors of C60-nanotube oscillators. The simulation results show that the energy dissipation of the C60-nanotube oscillator is sensitive to the radius and vacancy defect, and that the effect of the vacancy defect on the oscillatory behaviors of oscillator depends obviously on the radius of the outer tube. It is found that a single vacancy defect placed on the outer tube of the C60-(17,0) nanotube oscillator can significantly reduce energy dissipation. For C60-(18,0), C60-(19,0) and C60-(11,11) nanotube oscillators, however, the results show that an oscillator containing a vacancy defect is less stable than the one without defect.     

Amorphous helical carbon nanofibers synthesized at low temperature and their elasticity and processablity

Helical carbon nanofibers are synthesized by thermal chemical vapor deposition using copper nanocrystals as a catalyst and acetylene as a source gas at the low temperature of 195 °C. These nanocoils are symmetrically grown on copper nanocrystals in the form of twin helices. They contain high content of hydrogen. Their molecular structures are different from polyacetylene. They can be classified as a new type of amorphous carbon nanofibers. They present novel elasticity and interesting processability. The twin helices exhibit not only the reversible extension of the nanocoil itself but also the reversible angle change between the two nanocoils. They can be easily separated into two by electron beam heating. However, if a certain section of the nanocoil is heated by electron beam in a scanning mode, it will adjust its structures along the scanning line of the electron beam.     

Molecular dynamics study of effects of sp3 interwall bridging upon torsional behavior of double-walled carbon nanotube

Atomistic simulations are performed to investigate the torsional behavior of double-walled carbon nanotubes (DWCNTs) with and without some interwall sp3 bonds subject to torsion motion. The interaction between atoms is modeled using the second-generation reactive empirical bond-order potential coupled with the Lennard-Jones potential. These results show that the critical buckling moment is increased to 97% for the ((5,5),(10,10)) DWCNT in comparison with the (10,10) SWCNT. They also indicate that the critical torsional moment and critical torsion angle of DWCNT can be obviously increased by addition of interwall sp3 coupling to provide an effective channel for load transfer of constituent outer and inner tubes. The influences of the distribution density and location of sp3 bonds on the torsional behavior of DWCNTs are also studied. For three types of distribution density, i.e., 2.63/nm, 3.68/nm and 6.84/nm, the increased magnitude of the critical torsional moments [respectively the critical torsional angles] of DWCNTs are 25.5%, 36.7% and 85.2% [respectively 32.7%, 51.9% and 103.8%]. The results also show that the torsional behavior depend strongly on the location of sp3 bonds.     

Shape and stability of quantum dots

} facets and a (001) surface on top. We compare to experiment and discuss the influence of growth kinetics on the shape. Received: 21 March 1997/Accepted: 12 August 1997     

Molecular dynamics study of mechanical properties of carbon nanotube-embedded gold composites

The mechanical properties of nano-single crystal gold and carbon nanotube-embedded gold (CNT/Au) composites under axial tension were investigated using molecular dynamics (MD) simulation method. The interactions between atoms were modeled using the many-body tight-binding (TB) potential and the empirical Tersoff potential coupled with the Lennard-Jones (L-J) potential. We get the yield strain and the yield stress of nano-single crystal gold 0.092, 5.74 GPa, respectively. The computational results show that the increase in Young's modulus of the long CNT-embedded gold composite over pure gold is much large. From the simulation, we also find that the yield stress and the yield strain of short CNT-embedded gold composite are evidently less than that of the nano-single crystal gold.     

The simulation of single-crystal growth by molecular beam epitaxy using a kinetic rate-equation model

A computer simulation of Molecular Beam Epitaxial (MBE) growth under typical growth conditions is presented. The method is based on a solution of kinetic rate equations that govern the time dependence of the concentration of islands of varying sizes and differing heights on the top of the surface during the MBE growth. The time dependence for the coverage of each monolayer () is calculated. The mode of the MBE growth is determined by a calculation of the RHEED (Reflection High-Energy Electron Diffraction) intensity. A calculation of the Exposed Coverage (EC) (which is defined as the number of surface atoms in each layer unscreened by other atoms directly above them) and the interface width (IW) (which determines the roughness of the growing surface) serves to confirm the growth mode of the MBE structure. The possible role of these type of calculations in determining the optimized growth conditions for the production of 2D growth in a general materials system is also described.On leave from Department of Microelectronics, Slovak Technical University, Bratislava, Slovakia     

Torsion induced by axial strain of double-walled carbon nanotubes

Axial-strain-induced torsions of chiral double-walled carbon nanotubes are studied. Effects of interlayer van der Waals interaction, chirality and curvature of inner and outer tubes are investigated. Results show that the van der Waals interactions change dramatically the induced torsion, while the chirality and curvature dependences are rather weak.     

Ground state energy of the electron-hole liquid in type-II (GaAs)m/(AlAs)m quantum wells

The ground state energy of quasi-two-dimensional electron-hole liquid (EHL) at zero temperature is calculated for type-II (GaAs)_m/(AlAs)_m (5≤m≤10) quantum wells (QWs). The correlation effects of Coulomb interaction are taken into account by a random phase approximation of Hubbard. Our EHL ground state energy per electron-hole pair is lower than the exciton energy calculated recently for superlattices, so we expected that EHL is more stable state than excitons at high excitation density. It is also demonstrated that the equilibrium density of EHL in type-II GaAs/AlAs QWs is of one order of magnitude larger than that in type-I GaAs/AlAs QWs.     

Dynamic scanning force microscopy study of self-assembled DNA-protein nanostructures

Self-assembled oligomeric nanostructures consisting of bisbiotinylated DNA fragments connected by the protein streptavidin (STV) are studied by dynamic scanning force microscopy (SFM) operating in air. A comparison of the images taken in repulsive and attractive regimes is systematically made on DNA and STV structures. Stable and reproducible SFM images are obtained in the attractive regime by using a special feedback circuit, called Q-control. On the other hand, when SFM is operating in the repulsive regime, deformation of the structures that reduce the resolution and the image quality are clearly observable. The heights of both DNA and STV have been measured as a function of the tip/molecule interaction forces. This study offers the possibility to suggest a different mechanical behavior of DNA with respect to STV. Received: 24 July 2001 / Accepted: 3 December 2001 / Published online: 4 March 2002     

Influence of surface energy and relative humidity on AFM nanomechanical contact stiffness

The effects of surface functionality and relative humidity (RH) on nanomechanical contact stiffness were investigated using atomic force acoustic microscopy (AFAM), a contact scanned-probe microscopy (SPM) technique. Self-assembled monolayers (SAMs) with controlled surface energy were studied systematically in a controlled-humidity chamber. AFAM amplitude images of a micropatterned, graded-surface-energy SAM sample revealed that image contrast depended on both ambient humidity and surface energy. Quantitative AFAM point measurements indicated that the contact stiffness remained roughly constant for the hydrophobic SAM but increased monotonically for the hydrophilic SAM. To correct for this unphysical behavior, a viscoelastic damping term representing capillary forces between the tip and the SAM was added to the data analysis model. The contact stiffness calculated with this revised model remained constant with RH, while the damping term increased strongly with RH for the hydrophilic SAM. The observed behavior is consistent with previous studies of surface energy and RH behavior using AFM pull-off forces. Our results show that surface and environmental conditions can influence accurate measurements of nanomechanical properties with SPM methods such as AFAM.     

Roles of grain boundary and dislocations at different deformation stages of nanocrystalline copper under tension

The plastic deformation of nanocrystalline copper subjected to tension has been studied using molecular dynamics simulation. The results show that, in the initial stage, the deformation is mainly boundary-mediated in small grains; while in the late stage, the deformation is accommodated by dislocations in large grains. It is also found that the stress-assisted grain growth occurs owing to atomic diffusion and grain boundary migration. These results are consistent with recent experimental observations.     

Molecular Dynamics Simulation of Thermal Conductivity in Si--Ge Nanocomposites

Thermal conductivity of nanocomposites is calculated by molecular dynamics （MD） simulation. The effect of size on thermal conductivity of nanowire composites and the temperature profiles are studied. The results indicate that the thermal conductivity of nanowire composites could be much lower than alloy value; the thermal conductivity is slightly dependent on temperature except at very low temperature.