Energetics of the 30 Shockley partial dislocation in wurtzite GaN

In the present work, we have investigated the relative energy of different core configurations of the 30 Shockley partial dislocation in wurtzite GaN. By using a modified Stillinger–Weber potential, we have carried out large scale calculations on models containing many thousands of atoms. Both glide and shuffle configurations have been considered within the two core polarities (Ga, N). Similarly to what was reported for conventional semiconductors, our calculations showed that the reconstructed glide configurations are energetically favoured over the shuffle ones.     

The peierls energy and kink energy in fcc metals

In fcc crystals, dislocations are dissociated on the {111} glide plane into pairs of partial dislocations. Since each partial interacts individually with the Peierls potential and is coupled to its neighbour by a stacking fault, periodic variations in the separation distance d of the partials occur when dislocations running along closed packed lattice directions are displaced. This can drastically reduce the effective Peierls stress. By using the Peierls model the structure of 0°, 30°, 60° and 90° dislocations in a typical fcc metal with the elastic properties of Cu and a stacking-fault energy γ₀ in the interval 0.04?≤?γ₀?≤?0.05?J/m² was studied, and the magnitude of the Peierls energy ΔE _P and the resulting kink energies E _K were determined. Since the energies involved are of the order of 10^?3?eV/b or less, their magnitude cannot be asserted with high confidence, considering the simplifying assumptions in the model. The difference in the changes of the core configuration during displacement of dislocations of different orientations should, however, be of physical significance. It is found that a dissociated 60° dislocation generally has a higher effective Peierls energy than a screw dislocation, but the reverse is true for the kink energy, at least in Cu.     

On the hardening in modulated structure

Hardening in modulated structure is evaluated using the periodic approximation. The critical shear stress increment due to the periodic structure is calculated in the constant line energy approximation. The results are applicable to any periodic structure (concentration waves must be neither homophase nor symmetric) exerting on the dislocation local glide forces with an amplitude smaller than ( denotes the line energy of corresponding straight dislocation directed along the concentration variations with the wave vector). In the zero approximation, the critical forceb is then simply the glide force on the straight dislocation averaged along its length in its most hardened position.     

Theory of the diffusive glide of dislocations with narrow kinks

A theory of glide velocity of a dislocation with narrow kinks which encounter spatially periodic, relatively high energy barriers is developed. The thermally activated generation of double kinks is considered as the mechanism of the dislocation movement. It is assumed that the saddle point is determined by the elastic interaction between the two kinks and that diffusion of the kinks is rate controlling. According to this theory velocities of screw dislocations in -iron are calculated in dependence on temperature and the applied stress with 2E _k =0·68 eV andE=0·07 eV (E _k is the energy of an isolated kink,E is the second-order Peierls energy). Relations to three other theories, which may be considsred for calculation of velocities of screw dislocations in b.c.c. metals are discussed and demonstrated by numerical calculations for iron. It appears that there are no serious objections suggested by experiments which might be raised against the screw dislocation velocities in iron calculated according to the presented theory.     

Dislocation emission from a crack under mixed mode loading studied by molecular statics

The dislocation emission surface in (k _I,?k _II,?k _III) space is calculated by means of atomistic simulations for the {111}?110? crack in Al. For each relevant combination of loading mode, the precise nature of the dislocations and of the emission process are determined. When appropriate, the analytic formulas proposed by Rice are used by calculating the unstable stacking energy including the effect of the mixed mode loading. Quantitative agreement with the full atomistic calculation is found in the case where dislocations glide in the crack plane. This clearly identifies when and how ab initio data can be introduced in the calculation.     

High resolution photoabsorption spectroscopy at the carbonK-Edge

Using plane grating, ellipsoidal mirror, grazing incidence monochromators at the storage ring BESSY, a resolution of 150meV was achieved for a photon energy of 285 eV. This high energy resolution considerably extends the range of possible studies using core level Spectroscopy. Some of the new opportunities are illustrated at the CK edge by resolving the vibrational fine structure of condensed C₂H₄ multilayers in the (1s^–1, ^*) state by means of photoabsorption spectroscopy. For the sake of comparison with other high resolution instruments, the vibrational fine structure of condensed N₂ multilayers at the NK edge ( 400eV) was also measured, yielding a resolving power of 3000.     

有限温度下位错环的脱体现象

在FCC单晶铜中构造了滑移面为（111）,伯格矢量为b=［112］/6的圆形不完全位错环．采用分子动力学方法模拟了该位错环在0—350 K温度区间内的自收缩过程．模拟结果发现：零温度下,位错不能跨越Peierls-Nabarro势垒运动,迁移速度为0;50　K温度下,螺型和刃型位错具有基本相同的迁移速度;随温度增加,刃型位错具有较大迁移速度;温度较高时,位错核宽度进一步增加;小位错环周围的局部应力,引起4个脱体位错环;脱体位错环在原位错的应力作用下逐渐生长,原位错消失后,在自相 关键词： 单晶铜 位错环 分子动力学 位错源     

The hole concentration on oxygen sites in the highT c superconductor Y1−Ba2−Cu3−O7−x

From XPS core level spectroscopy the average copper charge on the Cu sites in the high temperature superconductor Y₁Ba₂Cu₃O_7–x is determined as function of the oxygen vacancy concentrationx. Analysis of these data leads to the suggestion that there are holes on the oxygen sites in the basal plane of the crystal structure. The probability for holes on these oxygen ions is rather constant for 0x0.3 with a value of 0.64 and decreases to zero forx=0.5. The dependence of the superconducting transition temperature on the hole concentration is discussed. An energy level diagram for Cu²⁺ and Cu³⁺ in YBa₂Cu₃O_7–x is constructed.     

Nucleation of cracks near the free surface in deformed metallic nanomaterials with a bimodal structure

A theoretical model that effectively describes the nucleation of cracks in stress fields of dislocation pile-ups near the free surface in metallic nanomaterials with a bimodal structure has been developed. The dependences of the critical shear stress τ_c (for the formation of a crack with an equilibrium length of 10 nm on a dislocation pile-up near the surface) on the size d of a grain containing the dislocation pile-up have been calculated for copper with a bimodal structure. Theoretically, it has been found that the critical shear stress τ_c for the nucleation of a crack near the free surface in a nanomaterial with a bimodal structure is approximately 30% higher than that for the crack nucleation within the nanomaterial at a distance from the free surface.     

Interactions of dislocations with disconnections in fcc metallic nanolayered materials

Embedded-atom method potentials and atomistic models of coherent (010) interfaces were used to study slip across interfaces in cube-on-cube oriented Cu/Ni nanolayered materials. (111) disconnections form during slip across Cu–Ni interfaces and become significant barriers to continued deformation. A significant barrier exists for the flat coherent interface owing to the large coherency stresses in the Cu/Ni layers that must be overcome by applied stresses but, once these have been overcome, interface transection occurs readily. A disconnection adds an additional barrier because of a residual dislocation with a Burgers vector magnitude equal to the difference between b _Cu and b _Ni. This barrier depends on the position of the disconnection relative to the glide plane of the transecting glide dislocation and on the disconnection height. Disconnections cause work hardening that prevents shear band formation during deformation and encourages homogeneous shear processes. Disconnection energies are shown to be relatively small and to depend on the disconnection type and size.     

Dielectric/piezoelectric properties and temperature dependence of domain structure evolution in lead free single crystal

(K_0.5Na_0.5)NbO₃ (KNN) single crystals were grown using a high temperature flux method. The dielectric permittivity was measured as a function of temperature for [001]-oriented KNN single crystals. The ferroelectric phase transition temperatures, including the rhombohedral–orthorhombic T_R−O, orthorhombic–tetragonal T_O−T and tetragonal–cubic T_C were found to be located at −149  C, 205 C and 393 C, respectively. The domain structure evolution with an increasing temperature in [001]-oriented KNN single crystal was observed using polarized light microscopy (PLM), where three distinguished changes of the domain structures were found to occur at −150  C, 213 C and 400 C, corresponding to the three phase transition temperatures.     

Investigation of the activation-parameters of low-temperature slip in cubic metals

The macroscopic critical resolved shear stress (CRSS)τ of 9 body-centred cubic (BCC) and 5 face-centred cubic (FCC) metals has been found to vary with temperatureT in the range 0 to 300 K as given by: lnτ=A − BT, whereA andB are positive constants. Theτ−T data have been analysed within the framework of a kink-pair nucleation (KPN) model of plastic flow in crystals. The microscopic parameters of the unit activation process of yielding, e.g. the initial length of the glide dislocation segment, the critical height of the kink-pair nucleated in it, the activation volume associated with the CRSS, and the binding energy per interatomic spacing along the glide dislocation in the slip plane etc., have been evaluated. A consistent picture of the dislocation kinetics involved in the yielding of BCC and FCC metals emerges, which is adequately described by the KNP model of plastic flow in crystals.     

Macroscopic persistent currents in YBa2Cu3O7

Persistent currents in polycrystalline YBa₂Cu₃O₇ rings have been investigated by measuring the spatial distribution of the magnetic flux trapped in field-cooled samples. The results unambiguously show that macroscopic persistent ring currents exist. The critical current density depends very sensitively on the sample quality, reachingj _c 250 A/cm² at 77 K for our best samples.     

Cleavage of C<Subscript>60</Subscript> fullerite crystals

It is found that, under certain conditions, C₆₀ fullerite crystals can be cleaved along cleavage planes that are close-packed planes of the {111} type. Rigid gas-phase grown crystals exhibit good cleavage properties. In experiments with active compressive deformation, these crystals showed a high yield point τ_y = 2.65 MPa, a “parabolic” stress-strain curve, and brittle fracture after attaining a shear strain of about 8%. The fracture surface was clearly seen to have fragments parallel to the (111) plane. Typical microstructures observed in the cleavage plane are discussed: crystallographic cleavage steps, an indentation pattern, and a dislocation prick rosette. The fact that the activation volume V ? 60b³ is small (b is the Burgers vector of a dislocation) and strain-independent indicates the Peierls character of fullerite deformation or dislocation drag in a dense network of local defects.     

The atomic structure of the 1/3\langle 2\overline 1 \overline 1 0\rangle superdislocation core and prismatic slip in Ti3Al

The structure of the core of a $1/6\langle 2\overline 1 \overline 1 0\rangle $ superpartial dislocation in the prism plane of the D0₁₉ superlattice is studied by computer simulation. Atomic interaction potentials for Ti₃Al are derived with the embedded atom method. The core of the superpartial dislocation is found to have three different configurations (of I′, I, and II types) in nonequivalent prism planes $\{ 0\overline 1 10\} $ . For screw and edge dislocations, the core is planar in type-I′ prism planes and nonplanar in prism planes of type I and II. Results of simulation are compared with experimental data for the superdislocation mobility in Ti₃Al.     

Peierls–Nabarro model for dislocations in MgSiO3 post-perovskite calculated at 120 GPa from first principles

We present here the first numerical modelling of dislocations in MgSiO₃ post-perovskite at 120?GPa. The dislocation core structures and properties are calculated through the Peierls–Nabarro model using the generalized stacking fault (GSF) results as a starting model. The GSFs are determined from first-principle calculations using the VASP code. Dislocation properties such as planar core spreading and Peierls stresses are determined for the following slip systems: [100](010), [100](001), [100](011), [001](010), [001](110), [001](100), [010](100), [010](001), ½[110](001) and ½[110](110). Our results confirm that the MgSiO₃ post-perovskite is a very anisotropic phase with a plasticity dominated by dislocation glide in the (010) plane.     

Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy: molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation. It includes the site preferences of H impurity in single crystals Ni and Ni₃Al, the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation. The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γ' interface and Ni₃Al and H impurity on the glide plane can obstruct the glide of misfit dislocation, which is beneficial to improving the mechanical properties of Ni based superalloys.