Electronic Selection Rules Controlling Dislocation Glide in bcc Metals

The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These existing relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the groups 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 $a/2$ screw dislocations.Comment: 4 pages, 2 figure

Dislocation Screening and the Brittle-to-Ductile Transition: A Kosterlitz-Thouless Type Instability

We propose a new model for the brittle-to-ductile transition based on the Kosterlitz-Thouless concept of dislocation screening. In this model, thermal fluctuations assisted by the applied stress drive the spontaneous generation of dislocations and the instability occurs well below the melting temperature. In the limit of zero stress, our model reduces to the Kosterlitz-Thouless theory of the melting transition, and, in the opposite limit of zero temperature, we obtain the Rice-Thomson result for the brittle-to-ductile transition

Dislocation/Twin/Interface Interactions during Deformation of PST TiAl Single Crystals, an AFM Study

PST TiAl crystals oriented such that the deformation axis lies in the (111) interfacial planes have been deformed in compression. This deformation produces so-called channeled flow in which the strain perpendicular to the (111) interfaces is zero, while the other two strains are equal and opposite in sign. Thus the sample simply shortens axially and spreads laterally in the channels defined by the (111) interfacial planes. We have examined the fine structure of deformation bands on the free surface of these deformed samples using AFM to see how the deformation processes interact with the boundaries. By measuring the offset angle at the surface we have been able to show that not only is the macroscopic displacement vector parallel to the lamellar boundaries, but the total shear vector in each layer is also parallel to the lamellar boundaries. However these deformation bands have very different characters, requiring complex deformation processes at the boundaries in order to satisfy this requirement. Some consist of either just super dislocations or just ordinary dislocations with Burgers vectors lying in the interface. But others consist of a special combination of twinning and ordinary dislocations in fixed ratio, such that the net shear vector also lies in the boundary, even though the individual twinning and dislocation shear directions are inclined to it. This results in deformation that is homogeneous and completely \u27channeled\u27 inside each lamella with no shear vector perpendicular to the lamellar boundaries. We have also shown that the cooperative twinning and slip is homogeneous on the nano-scale, i.e., the twinning and slip occurs in the same volume of material

Local Fluctuations and Ordering in Liquid and Amorphous Metals

A molecular-dynamics study of the structure and dynamics of monatomic liquids and glasses is presented. The local atomic structure and its development during the quenching process are analyzed in terms of fluctuations of atomic-level stresses and their correlations. This approach extends the basis for the description of the local structure from the usually employed scalar quantity, the local density fluctuation, to a tensorial quantity, the local stress fluctuation. It is shown here that the local stress fluctuations and their spatial and temporal correlations provide a detailed picture of the dynamics of the liquid and of the transition from an ideal fluid to a viscous liquid, and then to a glass. In particular, it is demonstrated that the shear stresses which are spatially uncorrelated at high temperatures become correlated below a temperature, Ts, which is about twice the glass transition temperature. At the same time the dynamic behavior of the liquid, characterized by the diffusivity, viscosity, and phonon states, changes sharply at this temperature. Implications of this apparent structural transition and its origin are then discussed

Strain-Rate Dependence of the Brittle-to-Ductile Transition Temperature in TiAl

The brittle-to-ductile transition (BDT) and the strain-rate dependence of the brittle-to-ductile transition temperature (BDTT) have been recently investigated in single crystals of TiAl [1]. It was found that the activation energy associated with the BDTT is 1.4 eV when the slip is dominated by ordinary dislocations and 4.9 eV when it is dominated by superdislocations. Despite this difference in the activation energies, the BDTT, while varying with the strain-rate, remains in the same temperature range, viz., between 516-750C and 635-685C for ordinary and superdislocations, respectively. In this paper, we examine how the activation energy of the BDTT can vary with the type of dislocation activity and explain why it can attain values which are clearly much larger than the activation energy for dislocation motion. We describe a strain-rate dependent mechanism of cooperative dislocation generation in loaded solids above a critical temperature and use it to explain the characteristics of the BDT in TiAl. We show that the activation energy associated with the BDTT is a composite value determined by two or more inter-dependent thermally activated processes and its magnitude can be much larger than the activation energy for dislocation motion in certain materials. The predictions of the model are in good agreement with observations in TiAl

The Isolation of Ecdysterone Inducible Genes by Hybridization Subtraction Chromatography

We have developed a procedure for selectively enriching a mRNA population for inducible sequences. Other than the induced mRNA species, the population of mRNA in control cells is approximately the same as the mRNA population in induced cells. Cytoplasmic mRNA from control cells is bound to oligo (dT)-cellulose and used as a template for reverse transcriptase, the oligo (dT) serving as a primer. After removing the template mRNAs, the cDNA-cellulose column is used to hybridize a population of mRNAs from induced cells. The non-hybridized poly A + RNAs are greatly enriched in the inducible sequences. We have used this technique of hybridization subtraction chromotography to select a mRNA population enriched for the mRNAs inducible by ecdysterone in Schneider\u27s Line 2 Drosophila cells. This population of RNAs was used to screen a recombinant library. Preliminary results indicate that approximately 10% of the RNA in the probe population represents ecdysterone inducible sequences. Methods are described for optimizing the cDNA synthesis reaction (we obtain ≥ 30% efficiency) and hybridizing RNA to the cDNA-cellulose resin. This method can be used to select induced mRNAs regardless of the way in which the induction is brought about

Apolipoprotein Mimetic Peptides: A New Approach for the Treatment of Asthma

New treatments are needed for severe asthmatics to improve disease control and avoid severe toxicities associated with oral corticosteroids. We have used a murine model of house dust mite (HDM)-induced asthma to identify steroid-unresponsive genes that might represent targets for new therapeutic approaches for severe asthma. This strategy identified apolipoprotein E as a steroid-unresponsive gene with increased mRNA expression in the lungs of HDM-challenged mice. Furthermore, apolipoprotein E functioned as an endogenous negative regulator of airway hyperreactivity and goblet cell hyperplasia in experimental HDM-induced asthma. The ability of apolipoprotein E, which is expressed by lung macrophages, to attenuate AHR, and goblet cell hyperplasia is mediated by low density lipoprotein (LDL) receptors expressed by airway epithelial cells. Consistent with this, administration of an apolipoprotein E mimetic peptide, corresponding to amino acids 130–149 of the LDL receptor-binding domain of the holo-apoE protein, significantly reduced AHR and goblet cell hyperplasia in HDM-challenged apoE−/− mice. These findings identified the apolipoprotein E – LDL receptor pathway as a new druggable target for asthma that can be activated by administration of apoE-mimetic peptides. Similarly, apolipoprotein A-I may have therapeutic potential in asthma based upon its anti-inflammatory, anti-oxidative, and anti-fibrotic properties. Furthermore, administration of apolipoprotein A-I mimetic peptides has attenuated airway inflammation, airway remodeling, and airway hyperreactivity in murine models of experimental asthma. Thus, site-directed delivery of inhaled apolipoprotein E or apolipoprotein A-I mimetic peptides may represent novel treatment approaches that can be developed for asthma, including severe disease

Generalized stacking fault energy surfaces and dislocation properties of aluminum

We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density Functional Theory (DFT) with pseudopotentials and the embedded atom method (EAM). Various core properties, including the core width, splitting behavior, energetics and Peierls stress for different dislocations have been investigated. The correlation between the core energetics and dislocation character has been explored. Our results reveal a simple relationship between the Peierls stress and the ratio between the core width and atomic spacing. The dependence of the core properties on the two methods for calculating the total energy (DFT vs. EAM) has been examined. The EAM can give gross trends for various dislocation properties but fails to predict the finer core structures, which in turn can affect the Peierls stress significantly (about one order of magnitude).Comment: 25 pages, 12 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

Dislocation core field. II. Screw dislocation in iron

The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial dilatation, which we modeled within the anisotropic linear elasticity. We show that this core field needs to be considered when extracting quantitative information from atomistic simulations, such as dislocation core energies. Finally, we look at how dislocation properties are modified by this core field, by studying the interaction between two dislocations composing a dipole, as well as the interaction of a screw dislocation with a carbon atom