Crystal growth and nonlinear optical properties of sodium D-isoascorbate monohydrate

Optical quality single crystals of sodium D-isoascorbate monohydrate were grown by a slow cooling technique. The crystal possesses a bulky prismatic morphology. Thermal analyses indicate that the crystals are stable up to 125 degrees C. The optical transmission window ranges from 307 nm to 1450 nm. The principal refractive indices have been measured employing Brewster's angle method. The crystallographic and the principal dielectric axes coincide with each other such that a lies along Z, b along X and c along Y. The optic axis is oriented 58 degrees (at 532 nm) to the crystallographic a axis in the XZ plane and the crystal is negative biaxial. Type 1 and type 2 phase matching curves are generated and experimentally verified. No polarization dependence of the light absorption was observed confirming the validity of Kleinman's symmetry conjecture, leading to a single nonvanishing nonlinear tensor component. According to Hobden's classification the crystal belongs to class 3. The crystal also exhibits second order noncollinear conic sections. The single shot and multiple shot surface laser damage thresholds are determined to be 32.7 GW cm(-2) and 6.5 GW cm(-2) respectively for 1064 nm radiation.

Performance Analysis of Strained Monolayer MoS2 MOSFET

We present a computational study on the impact of tensile/compressive uniaxial (epsilon(xx)) and biaxial (epsilon(xx) = epsilon(yy)) strain on monolayer MoS2, n-, and p-MOSFETs. The material properties like band structure, carrier effective mass, and the multiband Hamiltonian of the channel are evaluated using the density functional theory. Using these parameters, self-consistent Poisson-Schrodinger solution under the nonequilibrium Green's function formalism is carried out to simulate the MOS device characteristics. 1.75% uniaxial tensile strain is found to provide a minor (6%) ON current improvement for the n-MOSFET, whereas same amount of biaxial tensile strain is found to considerably improve the p-MOSFET ON currents by 2-3 times. Compressive strain, however, degrades both n-MOS and p-MOS devices performance. It is also observed that the improvement in p-MOSFET can be attained only when the channel material becomes indirect gap in nature. We further study the performance degradation in the quasi-ballistic long-channel regime using a projected current method.

Regional variations in the nonlinearity and anisotropy of bovine aortic elastin

Arterial walls have a regular and lamellar organization of elastin present as concentric fenestrated networks in the media. In contrast, elastin networks are longitudinally oriented in layers adjacent to the media. In a previous model exploring the biomechanics of arterial elastin, we had proposed a microstructurally motivated strain energy function modeled using orthotropic material symmetry. Using mechanical experiments, we showed that the neo-Hookean term had a dominant contribution to the overall form of the strain energy function. In contrast, invariants corresponding to the two fiber families had smaller contributions. To extend these investigations, we use biaxial force-controlled experiments to quantify regional variations in the anisotropy and nonlinearity of elastin isolated from bovine aortic tissues proximal and distal to the heart. Results from this study show that tissue nonlinearity significantly increases distal to the heart as compared to proximally located regions (). Distally located samples also have a trend for increased anisotropy (), with the circumferential direction stiffer than the longitudinal, as compared to an isotropic and relatively linear response for proximally located elastin samples. These results are consistent with the underlying tissue histology from proximally located samples that had higher optical density (), fiber thickness (), and trend for lower tortuosity () in elastin fibers as compared to the thinner and highly undulating elastin fibers isolated from distally located samples. Our studies suggest that it is important to consider elastin fiber orientations in investigations that use microstructure-based models to describe the contributions of elastin and collagen to arterial mechanics.

Role of Crosslinking and Entanglements in the Mechanics of Silicone Networks

The goal of this study is to investigate the applicability of different constitutive models for silicone networks using comprehensive multiaxial experimental tests, including non-equibiaxial mechanical tests which introduce differential constraints on the networks in the two orthogonal directions, on samples prepared using various crosslinking densities. Uniaxial stress-strain experiments show that a decrease in crosslinker amounts used in the preparation of silicone networks lead to more compliant material response as compared to that obtained using higher amounts of crosslinker. Biaxial data were used to obtain fits to the neo- Hookean, Mooney-Rivlin, Arruda-Boyce and the Edward-Vilgis slip-link constitutive models. Our results show that the slip-link model, based on separation of the individual contributions of chemical crosslinks and physical entanglements, is better at describing the stress-strain response of highly crosslinked networks at low stretches as compared to other constitutive models. Modulus obtained using the slip-link model for highly crosslinked networks agrees with experimentally determined values obtained using uniaxial tension experiments. In contrast, moduli obtained using coefficients to the other constitutive models underpredict experimentally determined moduli by over 40 %. However, the slip-link model did not predict the experimentally observed stiffening response at higher stretches which was better captured using the Arruda-Boyce model.

Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2

The sensitive dependence of the electronic and thermoelectric properties of MoS2 on applied strain opens up a variety of applications in the emerging area of straintronics. Using first-principles-based density functional theory calculations, we show that the band gap of a few layers of MoS2 can be tuned by applying normal compressive (NC) strain, biaxial compressive (BC) strain, and biaxial tensile (BT) strain. A reversible semiconductor-to-metal transition (S-M transition) is observed under all three types of strain. In the case of NC strain, the threshold strain at which the S-M transition occurs increases when the number of layers increase and becomes maximum for the bulk. On the other hand, the threshold strain for the S-M transition in both BC and BT strains decreases when the number of layers increase. The difference in the mechanisms for the S-M transition is explained for different types of applied strain. Furthermore, the effect of both strain type and the number of layers on the transport properties are also studied using Botzmann transport theory. We optimize the transport properties as a function of the number of layers and the applied strain. 3L- and 2L-MoS2 emerge as the most efficient thermoelectric materials under NC and BT strain, respectively. The calculated thermopower is large and comparable to some of the best thermoelectric materials. A comparison among the feasibility of these three types of strain is also discussed.

Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2

Using first-principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap between Ti-(d) and S-(p) orbitals. The electronic transport calculations show a large anisotropy in electrical conductivity and thermopower, which is due to the difference in the effective masses along the in-plane and out-of-plane directions. Strain-induced opening of band gap together with changes in dispersion of bands lead to threefold enhancement in thermopower for both p-and n-type TiS2. We further demonstrate that the uniform tensile strain, which enhances the thermoelectric performance, can be achieved by doping TiS2 with larger iso-electronic elements such as Zr or Hf at Ti sites.

Biomechanical Properties of Human Ascending Thoracic Aortic Dissections

Thoracic aortic dissections are associated with a significant risk of morbidity and mortality, and currently challenge our understanding of the biomechanical factors leading to their initiation and propagation. We quantified the biaxial mechanical properties of human type A dissections (n = 16) and modeled the stress-strain data using a microstructurally motivated form of strain energy function. Our results show significantly higher stiffness for dissected tissues as compared to control aorta without arterial disease. Higher stiffness of dissected tissues did not, however, correlate with greater aortic diameter measured prior to surgery nor were there any age dependent differences in the tissue properties.

Simultaneous tunability of the electronic and phononic gaps in SnS2 under normal compressive strain

Controlled variation of the electronic properties of. two-dimensional (2D) materials by applying strain has emerged as a promising way to design materials for customized applications. Using density functional theory (DFT) calculations, we show that while the electronic structure and indirect band gap of SnS2 do not change significantly with the number of layers, they can be reversibly tuned by applying biaxial tensile (BT), biaxial compressive (BC), and normal compressive (NC) strains. Mono to multilayered SnS2 exhibit a reversible semiconductor to metal (S-M) transition with applied strain. For bilayer (2L) SnS2, the S-Mtransition occurs at the strain values of 17%,-26%, and -24% under BT, BC, and NC strains, respectively. Due to weaker interlayer coupling, the critical strain value required to achieve the S-Mtransition in SnS2 under NC strain is much higher than for MoS2. From a stability viewpoint, SnS2 becomes unstable at very low strain values on applying BC (-6.5%) and BT strains (4.9%), while it is stable even up to the transition point (-24%) in the case of NC strain. In addition to the reversible tuning of the electronic properties of SnS2, we also show tunability in the phononic band gap of SnS2, which increases with applied NC strain. This gap increases three times faster than for MoS2. This simultaneous tunability of SnS2 at the electronic and phononic levels with strain, makes it a potential candidate in field effect transistors (FETs) and sensors as well as frequency filter applications.

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

Ab initio investigation of the elasticity and stability of aluminium

On the basis of the pseudopotential plane-wave (PP-PW) method in combination with the local density functional theory (LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] for aluminium are obtained. During the uniaxial loading, certain general behaviours of the energy versus the stretch and the load versus the stretch are confirmed; in each case, there exist three special unstressed structures: f.c.c., b.c.c., and f.c.t. for [001]; f.c.c., s.c., and b.c.c. for [111]. Using stability criteria, we find that all of these states are unstable, and always occur together with shear instability, except the natural f.c.c. structure. A Pain transformation from the stable f.c.c. structure to the stable b.c.c. configuration cannot be obtained by uniaxial compression along any equivalent [001] and [111] direction. The tensile strengths are similar for the two directions. For the higher energy barrier of the [111] direction, the compressive strength is greater than that for the [001] direction. With increase in the ratio of the biaxial proportional extension, the stress and tensile strength increase; however, the critical strain does not change significantly. Our results add to the existing ab initio database for use in fitting and testing interatomic potentials.

Effect of inclusions and holes on the stiffness and strength of honeycombs

A finite element study has been performed on the effects of holes and rigid inclusions on the elastic modulus and yield strength of regular honeycombs under biaxial loading. The focus is on honeycombs that have already been weakened by a small degree of geometrical imperfection, such as a random distribution of fractured cell walls, as these imperfect honeycombs resemble commercially available metallic foams. Hashin-Shtrikman lower and upper bounds and self-consistent estimates of elastic moduli are derived to provide reference solutions to the finite element calculations. It is found that the strength of an imperfect honeycomb is relatively insensitive to the presence of holes and inclusions, consistent with recent experimental observations on commercial aluminum alloy foams.

Effect of imperfections on the yielding of two-dimensional foams

The influence of each of the six different types of morphological imperfection - waviness, non-uniform cell wall thickness, cell-size variations, fractured cell walls, cell-wall misalignments, and missing cells - on the yielding of 2D cellular solids has been studied systematically for biaxial loading. Emphasis is placed on quantifying the knock-down effect of these defects on the hydrostatic yield strength and upon understanding the associated deformation mechanisms. The simulations in the present study indicate that the high hydrostatic strength, characteristic of ideal honeycombs, is reduced to a level comparable with the deviatoric strength by several types of defect. The common source of this large knock-down is a switch in deformation mode from cell wall stretching to cell wall bending under hydrostatic loading. Fractured cell edges produce the largest knock-down effect on the yield strength of 2D foams, followed in order by missing cells, wavy cell edges, cell edge misalignments, Γ Voronoi cells, δ Voronoi cells, and non-uniform wall thickness. A simple elliptical yield function with two adjustable material parameters successfully fits the numerically predicted yield surfaces for the imperfect 2D foams, and shows potential as a phenomenological constitutive law to guide the design of structural components made from metallic foams.

Theoretical investigation of epitaxial deformation and the hcp-bcc transition of alkali metals

The deformation of alkali metals K, Rb, and Cs under epitaxial deformation is studied via the ab initio pseudopotential plane wave method using the local-density approximation. Under loading from the stable fee phase, metastable stares along directions [001], [111], and [201] are identified. One metastable state, presented at direction [201], has a very low symmetry in contrast to the planes [001] and [201]. Our results show that the softening direction and sequences of growth is significantly affected by the existence of the metastable states and magnitude of the energy barrier. The resulting softening sequences from soft to hard are [201], [110], [001], and [111] under biaxial compression and [001], [111], [201], and [110] under biaxial tension. An orthorhombic deformation path is used to investigate the fact, that the structure of the alkali films K and Cs evolve from the quasihexagonal structure into the (110)-oriented bcc structure, observed by experiments.

Complex stress functions and plastic zone sizes for notch cracks subjected to various loading conditions

In this paper, the conformal mapping method is used to solve the plane problem of an infinite plate containing a central lip-shaped notch subjected to biaxial loading at a remote boundary or a surface uniform pressure on the notch. The stress intensity factors KI and KII are obtained by the derived complex stress functions. The simple analytical expressions can be applied to the situation of cracks originating from a circular or an elliptical notch. The plastic zone sizes for such notch cracks are subsequently evaluated in light of the Dugdale strip yield concept. The results are consistent with available numerical data.

Large plane deformations of thin elastic sheets of neo-hookean material

Large plane deformations of thin elastic sheets of neo-Hookean material are considered and a method of successive substitutions is developed to solve problems within the two-dimensional theory of finite plane stress. The first approximation is determined by linear boundary value problems on two harmonic functions, and it is approached asymptotically at very large extensions in the plane of the sheet. The second and higher approximations are obtained by solving Poisson equations. The method requires modification when the membrane has a traction-free edge.

Several problems are treated involving infinite sheets under uniform biaxial stretching at infinity. First approximations are obtained when a circular or elliptic inclusion is present and when the sheet has a circular or elliptic hole, including the limiting cases of a line inclusion and a straight crack or slit. Good agreement with exact solutions is found for circularly symmetric deformations. Other examples discuss the stretching of a short wide strip, the deformation near a boundary corner which is traction-free, and the application of a concentrated load to a boundary point.