Reese E. Jones

Calculation of stress in atomistic simulation

Atomistic simulation is a useful method for studying material science phenomena. Examination of the state of a simulated material and the determination of its mechanical properties is accomplished by inspecting the stress field within the material. However, stress is inherently a continuum concept and has been proven difficult to define in a physically reasonable manner at the atomic scale. In this paper, an expression for continuum mechanical stress in atomistic systems derived by Hardy is compared with the expression for atomic stress taken from the virial theorem. Hardys stress expression is evaluated at a fixed spatial point and uses a localization function to dictate how nearby atoms contribute to the stress at that point; thereby performing a local spatial averaging. For systems subjected to deformation, finite temperature, or both, the Hardy description of stress as a function of increasing characteristic volume displays a quicker convergence to values expected from continuum theory than volume averages of the local virial stress. Results are presented on extending Hardys spatial averaging technique to include temporal averaging for finite temperature systems. Finally, the behaviour of Hardys expression near a free surface is examined, and is found to be consistent with the mechanical definition for stress.

Structure and electronic properties of InN and In-rich group III-nitride alloys

The experimental study of InN and In-rich InGaN by a number of structural, optical and electrical methods is reviewed. Recent advances in thin film growth have produced single crystal epitaxial layers of InN which are similar in structural quality to GaN films made under similar conditions and which can have electron concentrations below 1 × 1018 cm−3 and mobilities exceeding 2000 cm2 (Vs)−1. Optical absorption, photoluminescence, photo-modulated reflectance and soft x-ray spectroscopy measurements were used to establish that the room temperature band gap of InN is 0.67 ± 0.05 eV. Experimental measurements of the electron effective mass in InN are presented and interpreted in terms of a non-parabolic conduction band caused by the k · p interaction across the narrow gap. Energetic particle irradiation is shown to be an effective method to control the electron concentration, n, in undoped InN. Optical studies of irradiated InN reveal a large Burstein–Moss shift of the absorption edge with increasing n. Fundamental studies of the energy levels of defects in InN and of electron transport are also reviewed. Finally, the current experimental evidence for p-type activity in Mg-doped InN is evaluated.

Full-field deformation of bovine cornea under constrained inflation conditions.

The viscoelastic response of bovine corneas was characterized using in vitro inflation (bulge) experiments combined with spatially-resolved deformation mapping via digital image correlation. A complex fixture conforming to the limbal annulus was developed to hold the attached sclera rigid while allowing deformation only in the cornea. A statistical set of experiments was performed for a pressure range of 3.6-8 kPa (27-60 mmHg), representing nominal bovine intraocular pressure (IOP) to acute glaucoma conditions. A broader pressure range of 0-32 kPa (0-240 mmHg) was also examined to characterize the nonlinear finite deformation behavior of the tissue. Results showed that for pressures near and above IOP, the majority of the deformation was localized in the limbus and peripheral regions, which left the central cornea largely undeformed. This observation was consistent with the known preferred circumferential alignment of collagen fibrils outside of the central cornea. In general, the inflation experiments observed viscoelastic behavior in the form of rate-dependent hysteresis in the pressure-deformation response of the apex of the cornea, creep in the apex deformation at a constant inflation pressure, and relaxation in the pressure response at a constant inflation volume. The 3.6-8 kPa (27-60 mmHg) pressure range produced small viscoelastic deformations and a nearly linear pressure-deformation response, which suggests that for physiological pressure ranges, the cornea can be approximated as a linear viscoelastic or linear pseudo-elastic material.

Reactions of Modulated Molecular Beams with Pyrolytic Graphite. II Oxidation of the Prism Plane

The reaction of a modulated beam of molecular oxygen with the prism plane of pyrolytic graphite was investigated. Diffusional processes in the bulk dominated the response of the emission rates of CO and CO2. The phase lags of these products relative to the impinging reactant beam indicated that the surface reactions were strongly affected by diffusion of oxygen in the grain boundaries and then into the grains of the pyrolytic graphite structure. This double diffusion process so strongly demodulated the product signals that the apparent reactivity of the prism plane was less than that of the basal plane. This reactivity inversion is peculiar to the ac modulated beam method and would not occur in dc (steady state) experiments. The reactivity of graphite which had been annealed to 3000°C was found to be an order of magnitude larger than that of the as‐received material. This increase in reactivity was due to reduction of the demodulation effect which resulted from closing off diffusional paths in the bulk by...

A Nonlinear Anisotropic Viscoelastic Model for the Tensile Behavior of the Corneal Stroma

Tensile strip experiments of bovine corneas have shown that the tissue exhibits a nonlinear rate-dependent stress-strain response and a highly nonlinear creep response that depends on the applied hold stress. In this paper, we present a constitutive model for the finite deformation, anisotropic, nonlinear viscoelastic behavior of the corneal stroma. The model formulates the elastic and viscous response of the stroma as the average of the elastic and viscous response of the individual lamellae weighted by a probability density function of the preferred in-plane lamellar orientations. The result is a microstructure-based model that incorporates the viscoelastic properties of the matrix and lamellae and the lamellar architecture in the response of the stroma. In addition, the model includes a fully nonlinear description of the viscoelastic response of the lamellar(fiber) level. This is in contrast to previous microstructure-based models of fibrous soft tissues, which relied on quasilinear viscoelastic formulations of the fiber viscoelasticity. Simulations of recent tensile strip experiments show that the model is able to predict, well within the bounds of experimental error and natural variations, the cyclic stress-strain behavior and nonlinear creep behavior observed in uniaxial tensile experiments of excised strips of bovine cornea.

Thin Film Thermoelectric Metal–Organic Framework with High Seebeck Coefficient and Low Thermal Conductivity

Abstract : A new thermoelectric material with high Seebeck coefficient and low thermal conductivity is demonstrated based on an electrically conducting metal-organic framework (MOF) using the guest at MOF concept. This demonstration opens a new avenue for the future development of thermoelectric materials.

Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct nonequilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of

Photoluminescence, Thermal Transport, and Breakdown in Joule-Heated GaN Nanowires

185\text{ }\text{W}/\text{K}\text{ }\text{m}

A material frame approach for evaluating continuum variables in atomistic simulations

at 300 K,

Investigation of size and electronic effects on Kapitza conductance with non-equilibrium molecular dynamics

102\text{ }\text{W}/\text{K}\text{ }\text{m}