Density functional theory studies of screw dislocation core structures in bcc metals

The core structures of d111 screw dislocations in bcc metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180 rotations around an axis perpendicular to the dislocation line. The magnetic moment in the Fe core is shown to be reduced relative to the bulk value. Calculations of nsurfaces and the elastic constants B , C ' and c 44 are reported for Fe and all group VB and VIB metals. Using a criterion suggested by Vitek and Duesbery the calculations point to symmetric core structures for all the studied metals.     

The interaction of a screw dislocation with point defects in bcc iron

In this study, we calculate the interaction energy of intrinsic point defects vacancies and interstitials) with screw dislocations in body-centered cubic iron. First (we calculate the dipole tensor of a defect in the bulk crystal using molecular statics. Using a formulation based on linear elasticity theory, we calculate the interaction energy of the defect and the dislocation using both isotropic and anisotropic strain fields. Second, we perform atomistic calculations using molecular statics methods to directly calculate the interaction energy. Results from these two methods are compared. We verify that continuum methods alone are unable to correctly predict the interactions of defects and dislocations near the core. Although anisotropic theory agrees qualitatively with atomistics far from the core, it cannot predict which dumbbell orientations are stable and any continuum calculations must be used with caution. Spontaneous absorption by the core of both vacancies and dumbbells is seen. This paper demonstrates and discusses the differences between continuum and atomistic calculations of interaction energy between a dislocation core and a point defect.     

Electronic selection rules controlling dislocation glide in bcc metals

The validity of the structure-property relationships governing the low-temperature deformation behavior of many bcc metals was brought into question with recent ab initio density functional studies of isolated screw dislocations in Mo and Ta. These relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the group V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long a/<2111> screw dislocations.     

Luttinger liquid in the core of a screw dislocation in helium-4

On the basis of first-principles Monte Carlo simulations we find that the screw dislocation along the hexagonal axis of an hcp 4He crystal features a superfluid (at T-->0) core. This is the first example of a regular quasi-one-dimensional supersolid--the phase featuring both translational and superfluid orders, and one of the cleanest cases of a Luttinger-liquid system. In contrast, the same type of screw dislocation in solid H2 is insulating.     

Effect of isotropic stress on dislocation bias factor in bcc iron: an atomistic study

The effect of externally applied stress on the dislocation bias factor (BF) in bcc iron has been studied using a combination of atomistic static calculations and finite element integration. Three kinds of dislocations were considered, namely, a₀/2〈1 1 1〉{1 1 0} screw, a₀/2〈1 1 1〉{1 1 0} edge and a₀〈1 0 0〉{0 0 1} edge dislocations. The computations reveal that the isotropic crystal expansion leads to an increasing or constant dislocation bias, depending on the Burgers vector and type of dislocation. On the other hand, compressive stress reduces the dislocation bias for all the dislocations studied. Variation of the dislocation BF depending on dislocation type and Burgers vector is discussed by analysing the modification of the interaction energy landscape and the capture efficiency values for the vacancy and self-interstitial atom.     

The effect of Dirac phase on acoustic vortex in media with screw dislocation

We study acoustic vortex in media with screw dislocation using the Katanaev–Volovich theory of defects. It is shown that the screw dislocation affects the beam?s orbital angular momentum and changes the acoustic vortex strength. This change is a manifestation of topological Dirac phase and is robust against fluctuations in the system.     

The effect of noise on the dirac phase of electron in the presence of screw dislocation

The effect of noise on the Dirac phase of electron in the presence of screw dislocation is studied. An uncorrelated noise, which coincides with the nature of thermal fluctuations, is adopted. Results indicate that the Dirac phase is robust against the existing noise in the system.     

The effect of the core hole on x-ray emission spectra in simple metals

We show that one-particle calculations of x-ray spectra with and without the core hole can give drastically different results, indicating a breakdown of one-particle theory. Only emission spectra obtained in the absence of the core hole consistently show a close resemblance to experiment. We show, that this fact can be explained by the many-body theory of Nozières and DeDominicis. We are then able to give the first interpretation of the L_2,3 satellite spectrum of sodium.     

The non-Arrhenius migration of interstitial defects in bcc transition metals

Thermally activated migration of defects drives microstructural evolution of materials under irradiation. In the case of vacancies, the activation energy for migration is many times the absolute temperature, and the dependence of the diffusion coefficient on temperature is well approximated by the Arrhenius law. On the other hand the activation energy for the migration of self-interstitial defects, and particularly self-interstitial atom clusters, is very low. In this case a trajectory of a defect performing Brownian motion at or above room temperature does not follow the Arrhenius-like pattern of migration involving infrequent hops separated by the relatively long intervals of time during which a defect resides at a certain point in the crystal lattice. This article reviews recent atomistic simulations of migration of individual interstitial defects, as well as clusters of interstitial defects, and rationalizes the results of simulations on the basis of solutions of the multistring Frenkel–Kontorova model. The treatment developed in the paper shows that the origin of the non-Arrhenius migration of interstitial defects and interstitial defect clusters is associated with the interaction between a defect and the classical field of thermal phonons. To cite this article: S.L. Dudarev, C. R. Physique 9 (2008).     

Motion of a nitrogen molecule over the screw dislocation core in a body-centered cubic lattice

It is shown that the motion of a diatomic molecule in the screw dislocation core can be described by the Frenkel-Kontorova soliton for a displacement of the center of mass of the molecule. The amplitude of such a soliton is completely determined by the relation between the size of the molecule and the dislocation parameters.     

Peierls potential for crowdions in the bcc transition metals

We present the first derivation of the analytic expression for the Peierls-Nabarro potential for crowdion migration using the double sine-Gordon model. The analysis is guided by the group-specific trend in the shapes of the periodic lattice potentials calculated for the body-centered-cubic transition metals in groups 5B and 6B of the periodic table. We combine density-functional calculations of the crowdion's profile and environment with an extended version of the analytical Frenkel-Kontorova model, and determine the effective potential experienced by the defect's center of mass. This reveals important underlying differences between the metals in these groups, which are inaccessible to either the numerical or analytical approaches alone, and accounts for the previously unexplained significantly higher crowdion migration temperatures observed in the metals of group 6B relative to those of group 5B.     

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.     

Ab initio study of screw dislocations in Mo and ta: A new picture of plasticity in bcc transition metals

We report the first ab initio density-functional study of <111> screw dislocation cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.     

Orientation dependence of screw dislocation motion in b.c.c. transition metals

A tight-binding type electronic theory is used to calculate the Peierls stress of the screw dislocation in b.c.c. transition metals. The repulsive core-core interaction energies are simulated by Born-Mayer type potentials as well as the modified Born-Mayer potentials. It is shown that there are essential differences in the orientation dependence of the screw dislocation motion among the transition metals, in agreement with experiments.     

Radiation damage in bcc metals studied by TDPAC

The time-differential perturbed angular correlation (TDPAC) method is an excellent tool for the study of radiation damage in metals and it has been applied successfully to many fcc metals. Recently, some investigations have been performed with bcc metals, where it is more difficult to obtain reliable results because the open lattice easily absorbs many impurities. After a short general introduction to the field, the power of the TDPAC method is demonstrated by showing in detail recent results obtained by our group in Bonn for the bcc metal tungsten. Finally, the present situation for all non-ferromagnetic bcc metals is summarized.     

Effect of the alpha-gamma phase transition on the stability of dislocation loops in bcc iron

Body-centered-cubic iron develops an elastic instability, driven by spin fluctuations, near the alpha-gamma phase transition temperature T(c) = 912 degrees C that is associated with the dramatic reduction of the shear stiffness constant c' (c(11)-c(12))/2 near T(c). This reduction of c' has a profound effect on the temperature dependence of the anisotropic elastic self-energies of dislocations in iron. It also affects the relative stability of the a[100] and a/2[111] prismatic edge dislocation loops formed during irradiation. The difference between the anisotropic elastic free energies provides the fundamental explanation for the observed dominant occurrence of the a[100], as opposed to the a/2[111], Burgers vector configurations of prismatic dislocation loops in iron and iron-based alloys at high temperatures.     

Cavity formation at indium impurities in bcc metals

The defect formation in the bcc metals W and Mo above annealing stage III and the influence of rare gases on this process were investigated by means of the perturbed angular correlation technique using¹¹¹In as radioactive probe. In both metals a relatively high electric field gradient (EFG) could be observed at the indium site, characterized by the quadrupole interaction frequencies υ_Q=263 MHz, ν=0 and υ_Q=220 MHz, ν≈0.15 for W and Mo, respectively. The observations are assigned to the growth of threedimensional vacancy clusters at the probe atoms with the indium atoms situated in the inner surface of this cavities, thus experiencing the corresponding surface EFG.