Hydrogen-enhanced local plasticity in aluminum: an ab initio study

Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip but also enhances dislocation mobility dramatically, leading to macroscopically softening and thinning of the material ahead of the crack tip. We observe strong binding between H and dislocation cores, with the binding energy depending on dislocation character. This dependence can directly affect the mechanical properties of Al by inhibiting dislocation cross-slip and developing slip planarity.Comment: 4 pages, 3 figure

Screw dislocation in zirconium: An ab initio study

Plasticity in zirconium is controlled by 1/3 screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium and is known to be related to the number of valence electrons in the d band. We use ab initio calculations based on the density functional theory to study the core structure of screw dislocations in zirconium. Dislocations are found to dissociate in the prism plane in two partial dislocations, each with a pure screw character. Ab initio calculations also show that the dissociation in the basal plane is unstable. We calculate then the Peierls barrier for a screw dislocation gliding in the prism plane and obtain a small barrier. The Peierls stress deduced from this barrier is lower than 21 MPa, which is in agreement with experimental data. The ability of an empirical potential relying on the embedded atom method (EAM) to model dislocations in zirconium is also tested against these ab initio calculations

Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in FCC Metals

We develop a finite element based dislocation dynamics model to simulate the structure and strength of dislocation junctions in FCC crystals. The model is based on anisotropic elasticity theory supplemented by the explicit inclusion of the separation of perfect dislocations into partial dislocations bounding a stacking fault. We demonstrate that the model reproduces in precise detail the structure of the Lomer-Cottrell lock already obtained from atomistic simulations. In light of this success, we also examine the strength of junctions culminating in a stress-strength diagram which is the locus of points in stress space corresponding to dissolution of the junction.Comment: 9 Pages + 4 Figure

Fingering Instability of Dislocations and Related Defects

We identify a fundamental morphological instability of mobile dislocations in crystals and related line defects. A positive gradient in the local driving force along the direction of defect motion destabilizes long-wavelength vibrational modes, producing a ``fingering'' pattern. The minimum unstable wavelength scales as the inverse square root of the force gradient. We demonstrate the instability's onset in simulations of a screw dislocation in Al (via molecular dynamics) and of a vortex in a 3-d XY ``rotator'' model.Comment: 4 pages, 3 figure

Plastic Flow in Two-Dimensional Solids

A time-dependent Ginzburg-Landau model of plastic deformation in two-dimensional solids is presented. The fundamental dynamic variables are the displacement field \bi u and the lattice velocity {\bi v}=\p {\bi u}/\p t. Damping is assumed to arise from the shear viscosity in the momentum equation. The elastic energy density is a periodic function of the shear and tetragonal strains, which enables formation of slips at large strains. In this work we neglect defects such as vacancies, interstitials, or grain boundaries. The simplest slip consists of two edge dislocations with opposite Burgers vectors. The formation energy of a slip is minimized if its orientation is parallel or perpendicular to the flow in simple shear deformation and if it makes angles of $\pm \pi/4$ with respect to the stretched direction in uniaxial stretching. High-density dislocations produced in plastic flow do not disappear even if the flow is stopped. Thus large applied strains give rise to metastable, structurally disordered states. We divide the elastic energy into an elastic part due to affine deformation and a defect part. The latter represents degree of disorder and is nearly constant in plastic flow under cyclic straining.Comment: 16pages, Figures can be obtained at http://stat.scphys.kyoto-u.ac.jp/index-e.htm

Temperature effects on dislocation core energies in silicon and germanium

Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are described by Tersoff and EDIP interatomic potentials. Our results indicate that the vibrational entropy has the effect of increasing the difference in free energy between the two possible reconstructions of the 90-degree partial, namely, the single-period and the double-period geometries. This effect further increases the energetic stability of the double-period reconstruction at high temperatures. The results also indicate that anharmonic effects may play an important role in determining the structural properties of these defects in the high-temperature regime.Comment: 8 pages in two-column physical-review format with six figure

Implications of SU(2) symmetry on the dynamics of population difference in the two-component atomic vapor

We present an exact many body solution for the dynamics of the population difference $N_2-N_1$ induced by an rf-field in the two-component atomic cloud characterized by equal scattering lengths. This situation is very close to the actual JILA experiments with the two-component $^{87}$Rb vapor. We show that no intrinsic decoherence exists for $N_2-N_1$, provided the exact SU(2) symmetry holds. This contrasts with finite dissipation of the normal modes even in the presence of the SU(2) symmetry. The intrinsic decoherence for \$N_2-N_1$ may occur as long as deviations from the exact SU(2) symmetry are taken into account. Such decoherence, however, should be characterized by very long times governed by the smallness of the deviations from the symmetry. We suggest testing the evolution of $N_2-N_1$ by conducting echo-type experiments.Comment: 5 RevTex pages, no figures, typos correcte

Исследование физических явлений в барботажной зоне плавильного агрегата «Победа» методом холодного моделирования Сообщение 3. Гидрогазодинамика комбинированной продувки жидкости газом с помощью донной и боковой фурм

Hydro-gas regularities of liquid combined blowing by gas were studied using cold modeling method at Archimedes criterion for lateral Arl = 12÷120 and bottom blowing Arb = 5÷60 simulating Pobeda bubbling unit. The blowing was performed simultaneously by bottom lance vertically fixed in centre of reactor and by the lateral lance which was attached at an angle 5° to the horizontal axis. The quantitative estimation of instantaneous and average circulation velocities (Vav) of liquid flow elements in different bath areas, depending on the location of blowing zone and Archimedes criterion, was performed. The liquid motion trajectory was determined. A vortex zone was revealed near the liquid surface and the reactor shell, where instantaneous velocity of the liquid flow elements changes from 69.9 to 181.1 mm/s and Vav = 123.8 mm/s. The circulation flows fade in the bulk of liquid and Vav decreases from 123.8 to 47.0 and 54.1 mm/s. It was shown that, in general, circulation velocity depends on the blowing intensity and appears to be higher for the zone of overlapping of lateral and bottom streams. The dynamic blowing conditions, which ensure the direct contact of lateral and bottom jets leading to their interflow and increased spatter formation, were identified. The characteristics of 3 types of surface oscillations for interface phases “pure liquid- gas-liquid layer”, as well as the estimation of the lateral and bottom blowing impact on the type of oscillation were provided. It has been noted that the introduction of the bottom blowing (Arb = 5) causes the wave-like motion of liquid (the 2nd type) along with the transverse oscillations of the 1st type, and at higher values of Arb = 25 the angular oscillations of the 3rd type develop. It has been shown that the presence of a lateral jet at the combined blowing decreases angles of bath swinging to 8–12° to horizontal axis. For the estimation of oscillation intensity, Δhl = (hl )max – (hl )min value, which means the difference between maximum (hl )max and minimum (hl )min height of liquid for the full-wave oscillations (τ), was introduced. The height of liquid (hl ) was plotted as a function of τ, Arl , Arb, Δhl was determined on the basis of obtained graph values, which varied upon modeling over the range of 7.7–69.5 mm. The relation between the liquid circulation velocity and the oscillation value (Δhl ) was established for different bath zones and dynamic conditions of the blowing. The impact of all oscillations types on potential erosive lining wear of Pobeda bubbling unit and the completeness of adoption of charging material nearby the bath surface was investigated.Методом холодного моделирования в интервалах величин критерия Архимеда для бокового (Arб = 12÷120) и донного (Arд = 5÷60) дутья применительно к условиям работы барботажного плавильного агрегата «Победа» (ПАП) исследованы гидрогазодинамические закономерности комбинированной продувки жидкости газом. Продувку осуществляли одновременно донной фурмой, установленной вертикально по центру реактора, и боковой, расположенной под углом 5° к горизонтальной оси. Проведена количественная оценка мгновенной и средней (Vср) скоростей циркуляции элементов потока жидкости на разных участках ванны в зависимости от местонахождения зоны продувки и критериев Архимеда. Определена траектория движения жидкости. Вблизи поверхности жидкости и корпуса реактора обнаружена вихревая зона, где мгновенная скорость движения элемента потока жидкости изменяется от 69,9 до 183,1 мм/с и Vср = 123,8 мм/с. В объеме жидкости циркуляционные потоки затухают, и Vср уменьшается от 123,8 до 47,0 и 54,1 мм/с. Показано, что в общем случае скорость циркуляции зависит от интенсивности продувки на фурмах и становится выше для области наложения боковой и донной струй. Определены динамические условия продувки, обеспечивающие непосредственный контакт бокового и донного факелов, приводящий к слиянию потоков и повышенному брызгообразованию. Приведена характеристика 3 видов колебаний поверхности раздела фаз «чистая жидкость – газожидкостный слой» и дана оценка влияния бокового и донного дутья на разновидность возникающих колебаний. Отмечено, что ввод донного дутья (Arд = 5) приводит, наряду с поперечными колебаниями 1-го типа, к появлению волнообразного движения жидкости (2-й тип), а при более высоких значениях Arд = 25 – к угловым колебаниям (3-й тип). Показано, что при комбинированной продувке наличие бокового факела уменьшает углы раскачивания ванны к горизонту до 8–12°. Для оценки интенсивности колебаний введена величина Δhж = (hж)max – (hж)min, т.е. разность между максимальной (hж)max и минимальной (hж)min высотой жидкости за полный цикл колебаний (τ). Построены зависимости высоты жидкости (hж) от τ, Arб и Arд, на основании которых определены величины Δhж, варьируемые при моделировании в интервале 7,7–69,5 мм. Для различных областей ванны и динамических условий продувки установлена взаимосвязь между скоростью циркуляции жидкости и величиной колебаний (Δhж). Рассмотрено влияние всех видов колебаний на возможный эрозивный износ футеровки ПАП и полноту усвоения шихтовых материалов вблизи поверхности ванны

Atomic structure of dislocation kinks in silicon

We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations (the 90-degree and 30-degree partials) are examined, focusing for the 90-degree case on the single-period core reconstruction. In both cases, we observe strongly reconstructed bonds at the dislocation cores, as suggested in previous studies. As a consequence, relatively low formation energies and high migration barriers are generally associated with reconstructed (dangling-bond-free) kinks. Complexes formed of a kink plus a reconstruction defect are found to be strongly bound in the 30-degree partial, while the opposite is true in the case of 90-degree partial, where such complexes are found to be only marginally stable at zero temperature with very low dissociation barriers. For the 30-degree partial, our calculated formation energies and migration barriers of kinks are seen to compare favorably with experiment. Our results for the kink energies on the 90-degree partial are consistent with a recently proposed alternative double-period structure for the core of this dislocation.Comment: 12 pages, two-column style with 8 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#rn_di

Feedback-control of quantum systems using continuous state-estimation

We present a formulation of feedback in quantum systems in which the best estimates of the dynamical variables are obtained continuously from the measurement record, and fed back to control the system. We apply this method to the problem of cooling and confining a single quantum degree of freedom, and compare it to current schemes in which the measurement signal is fed back directly in the manner usually considered in existing treatments of quantum feedback. Direct feedback may be combined with feedback by estimation, and the resulting combination, performed on a linear system, is closely analogous to classical LQG control theory with residual feedback.Comment: 12 pages, multicol revtex, revised and extende