Atomistic simulations of interactions between the 1 / 2⟨111⟩ edge dislocation and symmetric tilt grain boundaries in tungsten

The strength of polycrystals is largely controlled by the interaction between lattice dislocations and grain boundaries. The atomistic details of these interactions are difficult to discern even by advanced high-resolution microscopy methods. In this paper we present results of atomistic simulations of interactions between an edge dislocation and three symmetric tilt grain boundaries in body-centred cubic tungsten. Our simulations reveal that the outcome of the dislocation–grain-boundary interaction depends sensitively on the grain boundary structure, the geometry of the slip systems in neighbouring grains, and the precise location of the interaction within the grain boundary. A detailed analysis of the evolution of the grain boundary structures and local stress fields during dislocation absorption and transmission is provided.     

Internal friction in Al bicrystals with ⟨111⟩ tilt and twist grain boundaries

Internal friction measurements were performed on various ?111? tilt and twist grain boundaries in high-purity Al bicrystals. The temperature dependence of the grain boundary internal friction peak was determined, and the activation parameters of grain boundary relaxation were obtained. These parameters were found to change in a wide range depending on boundary geometry. The activation enthalpy of boundary relaxation and the pre-exponential factor of the relaxation time are related according to the compensation effect. The results are discussed in terms of the model of correlated relaxations. Bicrystals with vicinal Σ3 boundaries were observed to behave like single crystals, i.e. an internal friction peak did not appear. This evidences that both coherent and incoherent (60° ?111? tilt) twins possess a high mechanical resistance.     

Elastic interaction of point defects with an edge dislocation loop within the Green’s function formalism

The universal expressions have been obtained for components of the tensor Green’s function of an elastically anisotropic hexagonal medium. In contrast to the classical expressions (the Lifshitz–Rosenzweig method), they do not contain uncertainties of the type 0/0 upon the transition to the isotropic approximation and hold true for any hexagonal crystal. As an example of their use, the displacement and strain fields created by an edge dislocation loop lying in the basal plane of the crystal have been calculated.     

Detection of a Physical Difference between the CDM Halos in Simulation and in Nature

Numerical simulation is an important tool that is helpful for us to understand the process of structure formation in the universe. However, many simulation results of cold dark matter （CDM） halos on a small scale are inconsistent with observations： the central density profile is too cuspy and there are too many substructures, Here we point out that both the problems may be connected with a hitherto unrecognized bias in the simulated halos. Although CDM halos in nature and in simulation are both virialized systems of collisionless CDM particles, gravitational encounter cannot be neglected in the simulated halos because they contain many fewer particles. We demonstrate this by two numerical experiments, showing that there is a difference on the microcosmic scale between the natural and simulated halos. The simulated halo is more akin to globular clusters where gravitational encounter is known to lead to such drastic phenomena as core collapse. Such an artificial core collapse process appears to link the two problems together in the bottom-up scenario of structure formation in the ACDM universe. The discovery of this bias also has implications on the applicability of the Jeans theorem in galactic dynamics.     

Percolation and the electron–electron interaction in an array of antidots

A square lattice of microcontacts with a period of 1 μm in a dense low-mobility two-dimensional electron gas is studied experimentally and numerically. At the variation of the gate voltage V _g , the conductivity of the array varies by five orders of magnitude in the temperature range T from 1.4 to 77 K in good agreement with the formula σ(V _g ) = (V _g ?V _g ^* (T))^β with β = 4. The saturation of σ(T) at low temperatures is absent because of the electron–electron interaction. A random-lattice model with a phenomenological potential in microcontacts reproduces the dependence σ(T, V _g ) and makes it possible to determine the fraction of microcontacts x(V _g , T) with conductances higher than σ. It is found that the dependence x(V _g ) is nonlinear and the critical exponent in the formula σ ∝ ? (x - 1/2) ^t in the range 1.3 < t(T, V _g ) < β.     

Observations of glide and decomposition of a⟨101⟩ dislocations at high temperatures in Ni-Al single crystals deformed along the hard orientation

Ni-44 at.% Al and Ni-50 at.% Al single crystals were tested in compression in the hard d001 ¢orientation. The dislocation processes and deformation behaviour were studied as a function of temperature, strain and strain rate. A slip transition in NiAl occurs from a?111? slip to non-a?111? slip at intermediate temperatures. In Ni-50 at.% Al single crystals, only a?010? dislocations are observed above the slip transition temperature. In contrast, a a?101?{101} glide has been observed to control deformation beyond the slip transition temperature in Ni-44 at.% Al. a?101? dislocations are observed primarily along both ?111? directions in the glide plane. High-resolution transmission electron microscopy observations show that the core of the a?101? dislocations along these directions is decomposed into two a?010? dislocations, separated by a distance of approximately 2 nm. The temperature window of stability for these a?101? dislocations depends upon the strain rate. At a strain rate of 1.4 210^?4 s^?1, a?101? dislocations are observed between 800 and 1000 K. Complete decomposition of a?101? dislocations into a?010? dislocations occurs beyond 1000 K, leading to a?010? climb as the deformation mode at higher temperatures. At lower strain rates, decomposition of a?101? dislocations has been observed to occur along the edge orientation at temperatures below 1000 K. Embedded-atom method calculations and experimental results indicate that a?101? dislocations have a large Peierls stress at low temperatures. Based on the present microstructural observations and a survey of the literature with respect to vacancy content and diffusion in NiAl, a model is proposed for a?101?{101} glide in Ni-44 at.% Al, and for the observed yield strength versus temperature behaviour of Ni-Al alloys at intermediate and high temperatures.     

Anomalous behavior of a α-iron zero-temperature isotherm in the region of negative pressures

The detailed ab initio calculations of the electronic structure of α-iron crystals revealed the presence of a narrow interval of specific volumes in the P(V, T=0) isotherm where dP/dV>0. According to the calculations, this anomaly occurs at pressures from ?3 to ?5 GPa and is due to the intensive energy-spectrum rearrangement accompanied by the almost simultaneous appearance of eight electronic topological transitions.     

Monte Carlo simulation of phosphorus diffusion in α-iron via the vacancy mechanism

Monte Carlo simulations of the vacancy and phosphorus (P) atom diffusion in body centred cubic (bcc) iron are presented. The input parameters for the calculations, namely the activation energies of atomic jumps, have been obtained using a potential set developed recently for a dilute Fe–P alloy using ab initio data. The diffusion coefficients entering equations for the fluxes of vacancies and solute atoms are evaluated. The results show that, in the temperature range of practical importance for P segregation, P atoms move down the vacancy gradient; hence, under irradiation conditions, vacancies should drag P atoms towards sinks of point defects. This is because of the high binding energy between a P atom and a vacancy in the first and second nearest neighbour sites from each other, which allows a vacancy to move around a P atom without loss of bonding and, hence, co-migrate with it.     

Atomistic simulation of kink structure on edge dislocation in bcc iron

Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 （111）{011} and 1/2 （111）{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively （b is the magnitude of the Burgers vector）. The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.     

The interaction of dislocation loop and γ' precipitate in nickel based alloys

The nucleation and growth of interstitial loops during irradiation has a : ontrolling effect on the subsequent swelling behaviour of metals. In nickel based alloys containing ordered γ' precipitate (Ni₃Al, Ti), interactions occur between the nucleated loops and γ' particles. This effect has been studied in two nickel based alloys using a High Voltage Electron Microscope.

For the case of Nimonic 80A alloy containing 18% volume fraction : gamma;' precipitate, dislocation loop-particle interactions obeyed the developed isotropic elasticity theory.²'³'¹² Consequently, rather low dislocation densities were developed and the swelling resistance was high during electron irradiation. In Nimonic 115A alloy, loop nucleation and growth was dependent on the availability of interfacial dislocation surrounding the γ' particles.

With regard to the swelling behaviour of γ' hardened alloys, it : s concluded that several mechanisms contribute to make these materials resistant.

Coherency strains at the γ' particles reduce the density of : limbing dislocations.

The γ' precipitate affects the climb efficiency of the : ucleated dislocations by:

pinning the dislocation line, thus introducing a line tension force : hich opposes dislocation climb and reduces swelling;

reducing the available volume of material in which dislocation loops : an nucleate and grow.     

Experimental and ab initio study of the nuclear quadrupole interaction of 181 Ta-probes in an α-Fe2O3 single crystal

We report perturbed-angular-correlation (PAC) experiments on ¹⁸¹Hf (→¹⁸¹Ta)-implanted corundum α-Fe₂O₃ single crystal in order to determine the magnitude, symmetry and orientation of the electric-field-gradient (EFG) tensor at Ta donor impurity sites of this semiconductor. These results are analyzed in the framework of ab initio full-potential augmented-plane wave plus local orbital (FP-APW+lo) calculations. This combined analysis enables us to quantify the magnitude of the lattice relaxations induced by the presence of the impurity and to determine the charge state of the impurity donor level introduced by Ta in the band gap of the semiconductor.     

Simulation of the graphite–diamond transition in an isentropic process

An equation of state for graphite and diamond has been derived in wide density and temperature ranges. A set of equations for the graphite–diamond phase transition has been presented. Hugoniots for graphite and diamond have been calculated. Numerical simulation data for the graphite–diamond transition in the isentropic compression process using a metallic z-pinch with diamond saving have been reported.