Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W

Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally-activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a compact, non-degenerate core with an associated Peierls stress between 1.7 and 2.8 GPa. However, a full picture of the dynamic behavior of dislocations can only be gained by using more efficient atomistic simulations based on semiempirical interatomic potentials. In this paper we assess the suitability of five different potentials in terms of static properties relevant to screw dislocations in pure W. Moreover, we perform molecular dynamics simulations of stress-assisted glide using all five potentials to study the dynamic behavior of screw dislocations under shear stress. Dislocations are seen to display thermally-activated motion in most of the applied stress range, with a gradual transition to a viscous damping regime at high stresses. We find that one potential predicts a core transformation from compact to dissociated at finite temperature that affects the energetics of kink-pair production and impacts the mechanism of motion. We conclude that a modified embedded-atom potential achieves the best compromise in terms of static and dynamic screw dislocation properties, although at an expense of about ten-fold compared to central potentials.

Zinc-dependent dimers observed in crystals of human endostatin

The crystal structure of human endostatin reveals a zinc-binding site. Atomic absorption spectroscopy indicates that zinc is a constituent of both human and murine endostatin in solution. The human endostatin zinc site is formed by three histidines at the N terminus, residues 1, 3, and, 11, and an aspartic acid at residue 76. The N-terminal loop ordered around the zinc makes a dimeric contact in human endostatin crystals. The location of the zinc site at the amino terminus, immediately adjacent to the precursor cleavage site, suggests the possibility that the zinc may be involved in activation of the antiangiogenic activity following cleavage from the inactive collagen XVIII precursor or in the cleavage process itself.

A designed beta-hairpin peptide in crystals.

Beta-hairpin structures have been crystallographically characterized only in very short acyclic peptides, in contrast to helices. The structure of the designed beta-hairpin, t-butoxycarbonyl-Leu-Val-Val-D-Pro-Gly-Leu-Val-Val-OMe in crystals is described. The two independent molecules of the octapeptide fold into almost ideal beta-hairpin conformations with the central D-Pro-Gly segment adopting a Type II' beta-turn conformation. The definitive characterization of a beta-hairpin has implications for de novo peptide and protein design, particularly for the development of three- and four-stranded beta-sheets.

Deformation of beryllium single crystals at 250 C to 5000 C; final report on contract ONR-24908 to Office of Naval Research, U.S. Navy,

Bibliography: leaves [99]-[100]

Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: A first-principles analysis

Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of sp(2)-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nanoribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nanoribbon. Such warping results in delocalization of electrons in the defect states.

Statistical dynamics of dislocation systems: The influence of dislocation-dislocation correlations.

During plastic deformation of crystalline materials, the collective dynamics of interacting dislocations gives rise to various patterning phenomena. A crucial and still open question is whether the long range dislocation-dislocation interactions which do not have an intrinsic range can lead to spatial patterns which may exhibit well-defined characteristic scales. It is demonstrated for a general model of two-dimensional dislocation systems that spontaneously emerging dislocation pair correlations introduce a length scale which is proportional to the mean dislocation spacing. General properties of the pair correlation functions are derived, and explicit calculations are performed for a simple special case, viz pair correlations in single-glide dislocation dynamics. It is shown that in this case the dislocation system exhibits a patterning instability leading to the formation of walls normal to the glide plane. The results are discussed in terms of their general implications for dislocation patterning.

Static and dynamic properties of incommensurate smectic-AIC liquid crystals

We study the elasticity, topological defects, and hydrodynamics of the recently discovered incommensurate smectic (AIC) phase, characterized by two collinear mass density waves of incommensurate spatial frequency. The low-energy long-wavelength excitations of the system can be described by a displacement field u(x) and a ��phason�� field w(x) associated, respectively, with collective and relative motion of the two constituent density waves. We formulate the elastic free energy in terms of these two variables and find that when w=0, its functional dependence on u is identical to that of a conventional smectic liquid crystal, while when u=0, its functional dependence on w is the same as that for the angle variable in a slightly anisotropic XY model. An arbitrariness in the definition of u and w allows a choice that eliminates all relevant couplings between them in the long-wavelength elastic energy. The topological defects of the system are dislocations with nonzero u and w components. We introduce a two-dimensional Burgers lattice for these dislocations, and compute the interaction between them. This has two parts: one arising from the u field that is short ranged and identical to the interaction between dislocations in an ordinary smectic liquid crystal, and one arising from the w field that is long ranged and identical to the logarithmic interaction between vortices in an XY model. The hydrodynamic modes of the AIC include first- and second-sound modes whose direction-dependent velocities are identical to those in ordinary smectics. The sound attenuations have a different direction dependence, however. The breakdown of hydrodynamics found in conventional smectic liquid crystals, with three of the five viscosities diverging as 1/? at small frequencies ?, occurs in these systems as well and is identical in all its details. In addition, there is a diffusive phason mode, not found in ordinary smectic liquid crystals, that leads to anomalously slow mechanical response analogous to that predicted in quasicrystals, but on a far more experimentally accessible time scale.

Influence of growth below and above T-c on the morphology and domain structure in flux-grown KTP crystals

KTP crystals have been grown below and above the ferroelectric transition temperature by flux method employing both spontaneous and top-seeded solution growth techniques. A slight morphological difference has been observed in these crystals when grown below and above the T-c. Ferroelectric domains are studied in these crystals by selective domain etching. It is seen that the ferroelectric domains in crystals grown spontaneously below T, show a complicated structure. A systematic investigation of the factors influencing domain structure has been carried out. Stress to some extent has been shown to affect the domain structure. Finally, a convenient way of converting the multidomain crystals into monodomain ones is described.

Electro-optic modulation of light propagating near the optic axis with any polarization in uniaxial crystals

The electro-optic effect in uniaxial crystals for light propagating near the optic axis with any polarization has been analyzed. The passive and the electrically induced birefringences and the rotation of polarization direction in crystals have been calculated, and the conoscopic interference figures under orthogonal polariscopes for different polarizer directions have been plotted. The extinction areas caused by the rotation of polarization direction in crystals change with the polarizer direction, but the two heads of the induced optical axes do not vary, which are always on the induced principal axis with bigger refractive index. The directions of polariscopes are always extinction, and the +/- 45 degrees directions with polarizer are always complete transmission. The conoscopic interference figures for LiNbO3 crystals have been demonstrated experimentally by rotating polariscopes directions, which accord with the theoretically calculating plots. (c) 2006 Elsevier GmbH. All rights reserved.

Propagation properties of beams generated by Gaussian mirror resonator in uniaxial crystals

Based on the paraxial vectorial theory of beams propagating in uniaxially anisotropic media, we have derived the analytical propagation equations of beams generated by Gaussian mirror resonator (GMR) in uniaxial crystals, and given the typical numerical example to illustrate our analytical results. Due to the anisotropy crystals, the ordinary and extraordinary beams originated by incident beams generated by GMR propagate with different diffraction lengths, thus the linear polarization state and axial symmetry of the incident beams generated by GMR do not remain during propagating in crystals. (c) 2006 Elsevier GmbH. All rights reserved.

Propagation and polarization properties of hollow Gaussian beams in uniaxial crystals

Based on the paraxial vectorial theory of beams propagating in uniaxially anisotropic media, we have derived the analytical propagation equations of hollow Gaussian beams (HGBs) in uniaxial crystals, and given the typical numerical example to illustrate our analytical results. Due to the anisotropy crystals, the ordinary and extraordinary beams originated by incident HGBs propagate with different diffraction lengths, thus the linear polarization state and axial symmetry of incident HGBs do not remain during propagating in crystals. (c) 2007 Published by Elsevier B.V.

Microdefects and electrical uniformity of InP annealed in phosphorus and iron phosphide ambiances

Microdefects originating from impurity-dislocation interactions in undoped InP that had been annealed in phosphorus and iron phosphide ambiances have been studied using optical microscopy. The electrical uniformity of the annealed wafer is improved by removing impurity aggregation around dislocations and by eliminating impurity striations in the annealing process. Compared to as-grown Fe-doped semi-insulating (SI) material, SI wafers obtained by annealing undoped InP in iron phosphide ambiances have better uniformity. This is attributed to the avoidance of Fe aggregation around dislocations and dislocation clusters, Fe precipitation and impurity striations, and is related to the use of a low concentration of Fe in the annealed material. The influence of Fe diffusion on the migration of dislocations in the annealing process has been studied and reviewed. (C) 2003 Elsevier B.V. All rights reserved.

Improvement of stoichiometry in semi-insulating gallium arsenide grown under microgravity

A semi-insulating (SI) GaAs single crystal was recently grown in a retrievable satellite. The average etch pit density (EPD) of dislocations in the crystal revealed by molten KOH is 2.0 x 10(4) cm(-2), and the highest EPD is 3.1 x 10(4) cm(-2) This result indicates a quite good homogenity of the EPD which is much better than the ground-grown crystals. A similar better homogenity of the stoichiometry i.e., the [As]/([As] + [Ga]) ratio has been found in the space-grown SI-GaAs single crystal studied nondestructively using a new mapping method based upon X-ray Bond diffraction. The average stoichiometry in the space-grown crystal is 0.50007 with mean-square deviation of 6x10(-6), while the average stoichiometry in ground-grown SI-GaAs crystal is more than 0.50010. (C) 1998 Elsevier Science B.V. All rights reserved.

Stoichiometric defects in semi-insulating GaAs

The influences of arsenic interstitials and dislocations on the lattice parameters of undoped semi-insulating (SI) GaAs single crystals were analyzed. It was shown that the dislocations in such crystals serve as effective gettering sites for arsenic interstitials due to the deformation energy of dislocations. The average excess arsenic in GaAs epilayers grown by molecular-beam epitaxy (MBE) at low temperatures (LT) is about 1%, and the lattice parameters of these epilayers are larger than those of liquid-encapsulated Czochralski-grown (LEG) SI-GaAs by about 0.1%. The atomic ratio, [As]/([Ga] + [As]), in SI-GaAs grown by low-pressure (LP) LEC is the nearest to the strict stoichiometry compared with those grown by high-pressure (HP) LEC and vertical gradient freeze (VGF). After multiple wafer annealing (MWA), the crystals grown by HPLEC become closer to be strictly stoichiometric.

Stoichiometry in GaAs grown in outer space measured nondestructively

A semi-insulating (SI) GaAs single crystal ingot was successfully grown in a recoverable satellite. The two-dimensional distribution of stoichiometry in space-grown SI-GaAs single crystal wafer was studied nondestructively based upon x-ray Band diffraction. The avenge stoichiometry in the space-grown crystal is 0.50007 with mean square deviation of 6 x 10(-6), and shows a better stoichiametric property than the ground-grown SI-GaAs. The average etch pit density (EPD) of dislocations in the crystal revealed by molten KOH is 2.0 x 10(4) cm(-2), and the highest EPD is 3.1 x 10(4) cm(-2). This result indicates that the structural properly of the crystal is quite good.