Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance

In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation (LSDA) band structure calculations are shown to agree within approximately 0.1 eV. Subsequently we investigate the qualitative transferability of bulk derived SEPs to Fe/MgO/Fe tunnel junctions. We find that the SEP method is particularly well suited to address the tight binding transferability problem because the transferability error at the interface can be characterized not only in orbital space (via the interface local density of states) but also in real space (via the system potential). To achieve a quantitative parameterization, we introduce the notion of ghost semi-empirical pseudopotentials extracted from the first-principles calculated Fe/MgO bonding interface. Such interface corrections are shown to be particularly necessary for barrier widths in the range of 1 nm, where interface states on opposite sides of the barrier couple effectively and play a important role in the transmission characteristics. In general the results underscore the need for separate tight binding interface and bulk parameter sets when modeling conduction through thin heterojunctions on the nanoscale.Comment: Submitted to Journal of Applied Physic

Corrosion resistance of inconel 690 to sodium carbonate, calcium carbonate, and sodium meta silicate at 900 and 1100{degrees}C

Corrosive attack of Inconel 690 coupons was not observed following 3 day exposure tests to calcium carbonate, sodium carbonate, and sodium meta silicate at 900 {degrees}C. However, melt line attack was evident on coupons exposed to sodium meta silicate and sodium carbonate tested for 3 days at 1100 {degrees}C. In addition, intergranular attack (IGA), approximately 0.67 mils/day, was observed on the Inconel 690 coupon exposed to calcium carbonate at 1100 {degrees}C. Calcium carbonate did not completely remove the glass coating at 950 {degrees}C. In fact, it was comparable to the results obtained by exposing a glass coated coupon at 950 {degrees}C in air. Therefore, calcium carbonate is not recommended for cleaning the DWPF melter pour spout. Both sodium carbonate and sodium meta silicate appear to remove most of the glass. However, these cleaning agents will remain on the metal surface following exposure at 950 {degrees}C resulting in very rough surface and a potential for corrosive attack when heated to 1100 {degrees}C

Morphogenic protein rodz interacts with sporulation specific spoiie in bacillus subtilis

The first landmark in sporulation of Bacillus subtilis is the formation of an asymmetric septum followed by selective activation of the transcription factor oσF in the resulting smaller cell. How the morphological transformations that occur during sporulation are coupled to cellspecific activation of transcription is largely unknown. The membrane protein SpoIIE is a constituent of the asymmetric sporulation septum and is a crucial determinant ofσF activation. Here we report that the morphogenic protein, RodZ, which is essential for cell shape determination, is additionally required for asymmetric septum formation and sporulation. In cells depleted of RodZ, formation of asymmetric septa is disturbed and oσF activation is perturbed. During sporulation, we found that SpoIIE recruits RodZ to the asymmetric septum. Moreover, we detected a direct interaction between SpoIIE and RodZ in vitro and in vivo, indicating that SpoIIE-RodZ may form a complex to coordinate asymmetric septum formation and oσF activation. We propose that RodZ could provide a link between the cell shape machinery and the coordinated morphological and developmental transitions required to form a resistant spore

Data-Mining of In-Situ TEM Experiments: Towards Understanding Nanoscale Fracture

The lifetime and performance of any engineering component, from nanoscale sensors to macroscopic structures, are strongly influenced by fracture processes. Fracture itself is a highly localized event; originating at the atomic scale by bond breaking between individual atoms close to the crack tip. These processes, however, interact with defects such as dislocations or grain boundaries and influence phenomena on much larger length scales, ultimately giving rise to macroscopic behavior and engineering-scale fracture properties. This complex interplay is the fundamental reason why identifying the atomistic structural and energetic processes occurring at a crack tip remains a longstanding and still unsolved challenge. We develop a new analysis approach for combining quantitative in-situ observations of nanoscale deformation processes at a crack tip with three-dimensional reconstruction of the dislocation structure and advanced computational analysis to address plasticity and fracture initiation in a ductile metal. Our combinatorial approach reveals details of dislocation nucleation, their interaction process, and the local internal stress state, all of which were previously inaccessible to experiments. This enables us to describe fracture processes based on local crack driving forces on a dislocation level with a high fidelity that paves the way towards a better understanding and control of local failure processes in materials

Evaluation of materials and surface treatments for the DWPF melter pour spout bellows protective liner

A study was undertaken to evaluate a variety of materials and coatings for the DWPF pour spout bellows liner. The intent was to identify materials that would minimize or eliminate adherence of glass on the bellows liner wall and help minimize possible pluggage during glass pouring operations in DWPF. Glass has been observed adhering to the current bellow`s liner, which is made of 304L stainless steel. Materials were identified which successfully allowed molten glass to hit these surfaces and not adhere. Results of this study suggest that if these materials are used in the pouring system glass could still fall into the canister without appreciable plugging, even if an unstable glass stream is produced. The materials should next be evaluated under the most realistic DWPF conditions possible. Other findings of this study include the following: (1) increasing coupon thickness produced a favorable increase in the glass sticking temperature; (2) highly polished surfaces, with the exception of the oxygen-free copper coupon coated with Armoloy dense chromium, did not produce a significant improvement in the glass sticking temperature, increasing angle of contact of the coupon to the falling glass did not yield a significant performance improvement; (3) electroplating with gold and silver and various diffusion coatings did not produce a significant increase in the glass sticking temperature. However, they may provide added oxidation and corrosion resistance for copper and bronze liners. Boron nitride coatings delaminated immediately after contact with the molten glass