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Long-range interatomic forces from thermal energy spectra, elastic scattering cross sections for atomic beams and limiting curve of dissociation
Quadrupole-quadrupole interaction constant for Se and halogen diatomic molecules, discussing long range interatomic forces determination
A two-body central-force atomic model can be used to describe accurately the elastic properties of alpha quartz if the nontetrahedral O:O forces are included. The strength of the Si:O interaction has little effect on the bulk modulus. The technique is sufficiently general to allow calculations of the elastic properties of a specified structure under arbitrary pressure from a complete description of the interatomic forces. The elastic constants for the NaCl structure and the CsCl structure are examined. Our model includes two-body, central, anion-anion, anion-cation, and electrostatic interactions.
Interatomic potentials and dissociation energies of diatomic hydrogen and halogen molecules studied with spectroscopy and potential curves
Electronic energy of interacting atoms at short range, noting Hellman-Feynman theorem for electron density in elliptic coordinates
Moderately long range interaction energies between atoms for nonresonant cases, calculating quadrupole-quadrupole interaction
The use of the electrostatic Hellmann-Feynman theorem for the calculation of the leading term in the 1/R expansion of the force of interaction between two well-separated hydrogen atoms is discussed. Previous work has suggested that whereas this term is determined wholly by the first-order wavefunction when calculated by perturbation theory, the use of the Hellmann-Feynman theorem apparently requires the wavefunction through second order. It is shown how the two results may be reconciled and that the Hellmann-Feynman theorem may be reformulated in such a way that only the first-order wavefunction is required.
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This study examines the delamination evolution, under quasi-static conditions, of laminated polymeric composites with mechanically nonlinear resin rich interfaces. The constitutive behavior of the interface is represented by two models developed by Needleman and Tvegaard. These models assumed that the interfacial tractions, a function of only the interfacial displacement, will behave similarly to the interatomic forces generated during the interatomic seperation. The interface material's parameters control the load at which the delamination growth initiates and the final delamination size. A wide range of damage accumulation responses have been obtained by varying the model parameters. These results show that Tvergaard's model has been found to be better suited of the two models in predicting damage evolution for the configurations examined.
Adiabatic elastic constants of molybdenum-rich rhenium alloys, studying concentration effects on bulk modulus, Debye temperatures and interatomic forces
Na D lines broadening by atomic H, discussing interatomic forces between Na and H atoms in terms of NaH molecular potentials
Starting from interatomic potentials and static radial distribution functions, a self-consistent iteration scheme has been used to calculate velocity autocorrelation functions in liquid metals. The interatomic forces are treated directly. The calculation bypasses the details of the many-body dynamics and it is not necessary to introduce any additional parameters. Several simplifications may be used without introducing appreciable deviations. The results are in good agreement with computer experiments on liquid sodium at 383 K, suggesting that the velocity autocorrelation function may be a simpler quantity than previously supposed.
The activation energies for diffusion were determined for gold, platinum and iridium adatoms on plane and plane PT surfaces and were found to be in good agreement with the measurements reported by Bassett and Webber. The Lennard-Jones pair potentials were used to model the interatomic forces, and relaxation of the substrate atoms in near proximity to the adatom was considered in detail. The present calculations clarify the mechanism of the observed two-dimensional diffusion of platinum and iridium atoms on a plane PT surface. The results are compared with those obtained using Morse potential functions and different relaxation techniques.
A physically transparent approximate theory of phonon decay rates is presented starting from a pair potential model of the interatomic forces in an insulator or semiconductor. The theory applies in the classical regime and relates the 3-phonon decay rate to the third derivative of the pair potential. Phonon dispersion relations do not need to be calculated, as sum rules relate all the needed quantities directly to the pair potential. The Brillouin zone averaged phonon lifetime turns out to involve a dimensionless measure of the anharmonicity multiplied by an effective density of states for 3-phonon decay. Results are given for rare gas and alkali halide crystals. For rare gases, the results are in good agreement with more elaborate perturbation calculations. Comparison to experimental data on phonon linewidths and thermal conductivity are made.
We used molecular dynamics to investigate the properties of a multi-walled carbon nanotube based gear. Previous work computationally suggested that molecular gears fashioned from (14,0) single-walled carbon nanotubes operate well at 50-100 gigahertz. The gears were formed from nanotubes with teeth added via a benzyne reaction known to occur with C60. A modified, parallelized version of Brenner's potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential was used for forces between molecules. The gear in this study was based on the smallest multi-walled nanotube supported by some experimental evidence. Each gear was a (52,0) nanotube surrounding a (37,10) nanotube with approximate 20.4 and 16,8 A radii respectively. These sizes were chosen to be consistent with inter-tube spacing observed by and were slightly larger than graphite inter-layer spacings. The benzyne teeth were attached via 2+4 cycloaddition to exterior of the (52,0) tube. 2+4 bonds were used rather than the 2+2 bonds observed by Hoke since 2+4 bonds are preferred by naphthalene and quantum calculations by Jaffe suggest that 2+4 bonds are preferred on carbon nanotubes of sufficient diameter. One gear was 'powered' by forcing the atoms near the end of the outside buckytube to rotate to simulate a motor. A second gear was allowed to rotate by keeping the atoms near the end of its outside buckytube on a cylinder. The ends of both gears were constrained to stay in an approximately constant position relative to each other, simulating a casing, to insure that the gear teeth meshed. The stiff meshing aromatic gear teeth transferred angular momentum from the powered gear to the driven gear. The simulation was performed in a vacuum and with a software thermostat. Preliminary results suggest that the powered gear had trouble turning the driven gear without slip. The larger radius and greater mass of these gears relative to the (14,0) gears previously studied requires a smaller rotation rate and multiple rows of teeth to avoid excessive force on the gear teeth resulting, in slip and failure of the driven gear to turn. We hope that studies such as these will eventually lead to synthesis of components that can be assembled into atomically precise fullerene machines. These machines, in turn, may someday be used in machine-phase fullerene materials with remarkable properties.
We used molecular dynamics to investigate the properties and design space of molecular gears fashioned from carbon nanotubes with teeth added via a benzyne reaction known to occur with C60. A modified, parallelized version of Brenner's potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential was used for forces between molecules. One gear was powered by forcing the atoms near the end of the buckytube to rotate, and a second gear was allowed.to rotate by keeping the atoms near the end of its buckytube on a cylinder. The meshing aromatic gear teeth transfer angular momentum from the powered gear to the driven gear. A number of gear and gear/shaft configurations were simulated. Cases in vacuum and with an inert atmosphere were examined. In an extension to molecular dynamics technology, some simulations used a thermostat on the atmosphere while the hydrocarbon gear's temperature was allowed to fluctuate. This models cooling the gears with an atmosphere. Results suggest that these gears can operate at up to 50-100 gigahertz in a vacuum or inert atmosphere at room temperature. The failure mode involves tooth slip, not bond breaking, so failed gears can be returned to operation by lowering temperature and/or rotation rate. Videos and atomic trajectory files in xyz format are presented.
In its simplest form diffusion bonding is accomplished by placing clean metal surfaces together under a sufficient load and heating. The natural interatomic attractive force between atoms transforms the interface into a natural grain boundary. Therefore, in principle, the properties of the bond area are identical to those of the parent metal. Other advantages of diffusion bonding over conventional methods of bonding include freedom from residual stresses, excessive deformation, foreign metals, or changed crystal structures. Stainless steels, nickel-base superalloys, and aluminum alloys have all been successfully joined. Complex hardware, including integrated flueric devices, jet engine servovalves, and porous woven structures have been fabricated. The processing involved is discussed, along with such theoretical considerations as the role of metal surfaces, the formation of metal contact junctions, and the mechanisms of material transport in diffusion bonding.
The velocity autocorrelation functions and memory functions of dense classical fluids may be directly obtained from the static radial distribution function g(r) in an approximate way. Following the Mori projection operator formalism, the memory functions may be related to the fluctuating force correlation. At low densities, these functions may be evaluated by following the trajectories of particle pairs in the interatomic potential. At higher densities, the force correlation functions can be evaluated approximately from particle pair trajectories via the potential of the mean force. The results for argon fluids at various densities and temperatures agree satisfactorily with the molecular dynamics and the Enskog values. The decrease of the diffusion coefficient with density is partly due to the nature of g(r) which reflects the stronger clustering of atoms at higher densities.