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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Fact sheet providing questions and answers on the use of biodiesel as an alternative vehicle fuel.
A review of current commercially available, industrial-grade, low friction coatings will show that interfacial contact pressures nearing 1GPa (~150ksi) inherently limit surface engineering solutions like WC, TiN, TiAlN, and so forth. Extremely hard coatings, then, are often pursued as the principle path, although they too are not without significant limitations. A majority of these compounds are inherently brittle in nature or may not pair well with their mating substrate. In either case, their durability in high contact stress environments is compromised. In parallel to thin film coatings, many conventional surface treatments do not yield an interface hard enough to withstand extreme stresses under load. New research into advanced, nanocomposite materials like (Ti, Zr)B 2 shows great promise. Bulk compacts of this compound have demonstrated an order of magnitude better wear resistance than current offerings, notably materials like tungsten carbide. At a laboratory level, the (Ti,Zr)B 2 nanocomposite material exhibited abrasive and erosive wear resistance nearly ten times better than existing mixed-phase boride systems. In ASTM abrasion and erosion testing, these new compositions exhibit wear resistance superior to other known advanced materials such as RocTec 500 and 'Borazon' cubic boron nitride. Many significant challenges exist for mass production of (Ti, Zr)B 2 , one of which is the necessary processing technology that is capable of minimizing deleterious impurity phases. Secondly, this material's performance is derived from a synergistic effect of the two materials existing as a single phase structure. While the individual constituents of TiB 2 and ZrB 2 do yield improvements to wear resistance, their singular effects are not as significant. Lastly, deposition of this material on a commercial level requires thorough knowledge of nanocomposite boride solids; the benefits associated with these innovative new materials are just being realized. Advancing this technology, called Ultracoatings, through initial development, scale up, and commercialization to a variety of markets would represent a transformative leap to surface engineering. Several application spaces were considered for immediate implementation of the Ultracoatings technology, including, but not limited to, a drive shaft for an aerospace fuel pump, engine timing components, and dry solids pump hardware for an innovative coal gasifier. The primary focus of the program was to evaluate and screen the performance of the selected (Ti, Zr)B 2 Ultracoatings composition for future development. This process included synthesis of the material for physical vapor deposition, sputtering trials and coating characterization, friction and wear testing on sample coupons, and functional hardware testing. The main project deliverables used to gage the project's adherence to its original objective were: Development of a coating/substrate pairing that exhibits wear rate of 0.1 mg/hour or lower at a 1GPa contact pressure, while achieving a maximum coating cost of $0.10/cm 2 . Demonstrate the aforementioned wear rate in both lubricated and starved lubrication conditions. Although the (Ti, Zr) B 2 coating was not tailored for low friction performance, friction and wear evaluations of the material demonstrated a coefficient of sliding friction as low as 0.09. This suggests that varying the percentage of TiB 2 present in the composite could enhance the materials performance in water-based lubricants. In the aerospace drive shaft application, functional hardware coated with (Ti, Zr)B 2 survived a variety of abuse and long-range durability tests, with contact pressures exceeding 2 GPa. For engine timing components, further work is planned to evaluate the Ultracoatings technology in direct injection and diesel engine conditions. In the final identified application space the dry solids pump hardware, discussions continue on the application of the Ultracoatings technology for those specific components. Full implementation of the technology into the targeted markets equates to a U.S.-based energy savings potential of over 100 trillion BTU per year by 2030. This exceeds the original projection of 60 TBTU/year by 2030.
The neutrino group of the University of Tennessee, Knoxville was involved from 05/01/2013 to 04/30/2015 in the neutrino physics research funded by DOE-HEP grant DE-SC0009861. Contributions were made to the Double Chooz nuclear reactor experiment in France where second detector was commissioned during this period and final series of measurements has been started. Although Double Chooz was smaller experimental effort than competitive Daya Bay and RENO experiments, its several advantages make it valuable for understanding of systematic errors in measurements of neutrino oscillations. Double Chooz was the first experiment among competing three that produced initial result for neutrino angle θ 13 measurement, giving other experiments the chance to improve measured value statistically. Graduate student Ben Rybolt defended his PhD thesis on the results of Double Chooz experiment in 2015. UT group has fulfilled all the construction and analysis commitments to Double Chooz experiment, and has withdrawn from the collaboration by the end of the mentioned period to start another experiment. Larger effort of UT neutrino group during this period was devoted to the participation in another DOE-HEP project - NOvA experiment. The 14,000-ton "FAR" neutrino detector was commissioned in northern Minnesota in 2014 together with 300-ton "NEAR" detector located at Fermilab. Following that, the physics measurement program has started when Fermilab accelerator complex produced the high-intensity neutrino beam propagating through Earth to detector in MInnessota. UT group contributed to NOvA detector construction and developments in several aspects. Our Research Associate Athanasios Hatzikoutelis was managing (Level 3 manager) the construction of the Detector Control System. This work was successfully accomplished in time with the commissioning of the detectors. Group was involved in the development of the on-line software and study of the signatures of the cosmic ray backgrounds. Flumerfelt and another graduate student Philip Mason were also studying the non-linearity properties of the NOvA liquid scintillator - information that will be essential at the final stages of NOvA data analysis. Philip Mason also studied the response of the FAR NOvA detector in correlation with solar flares. Flumerfelt and Mason successfully defended their PhD in 2015. Also, undergraduate student Cameron Blake Erickson has defended his undergraduate thesis on the NOvA liquid scintillator studies with Compton gamma spectrometer at UT.
FTIR spectroscopy accompanied by quantum chemical simulations can reveal important information about molecular structure and intermolecular interactions in the condensed phase. Simulations typically account for the solvent either through cluster quantum mechanical (QM) models, polarizable continuum models (PCM), or hybrid quantum mechanical/molecular mechanical (QM/MM) models. Recently, we studied the effect of aqueous solvent interactions on the vibrational frequencies of lumiflavin, a minimal flavin model, using cluster QM and PCM models. Those models successfully reproduced the relative frequencies of four prominent stretching modes of flavin’s isoalloxazine ring in the diagnostic 1450–1750 cm−1 range but poorly reproduced the relative band intensities. Here, we extend our studies on this system and account for solvation through a series of increasingly sophisticated models. Only by combining elements of QM clusters, QM/MM, and PCM approaches do we obtain an improved agreement with the experiment. The study sheds light more generally on factors that can impact the computed frequencies and intensities of IR bands in solution.
Substitution of various rare earths R within the class of R2PdSi3 single crystals with hexagonal AlB2-type crystallographic structure reveals the systematic dependence of anisotropic magnetic properties governed by the interplay of crystal-electric field effects and magnetic two-ion interactions. Here we compare the floating zone (FZ) crystal growth with radiation heating of compounds with R = Tb, Tm, Pr, and Gd. The congruent melting behavior enabled moderate growth velocities of 3 to 5 mmh-1. The preferred growth directions are close to the basal plane of the hexagonal unit cell. The composition of the crystals, except of Tb2PdSi3, is slightly Pd-depleted with respect to the nominal composition 16.7 at.% Pd. Thin precipitates of RSi secondary phases were detected in the crystal matrix. Their phase fraction can be diminished by growth from Pd-rich melt compositions and annealing treatments. The compounds exhibit antiferromagnetic order below the N el temperatures TN: 23.6 K (Tb2PdSi3), 1.8 K (Tm2PdSi3), 2.17 K (Pr2PdSi3) and 22 K (Gd2PdSi3) with different grades of magnetic anisotropy.
This fact sheet provides a brief introduction to biodiesel, including a discussion of biodiesel blends and specifications. It also covers how biodiesel compares to diesel fuel in terms of performance (including in cold weather) and whether there are adverse effects on engines or other systems. Finally, it discusses biodiesel fuel quality and standards, and compares biodiesel emissions to those of diesel fuel.
Oak Ridge National Laboratory scientists demonstrate their novel, nontoxic fluorescent air leak detection system that uses a vitamin- and water-based solution to quickly locate cracks in occupied buildings without damaging property.
This fact sheet (updated for 2017) provides a brief introduction to biodiesel, including a discussion of biodiesel blends, which blends are best for which vehicles, where to buy biodiesel, how biodiesel compares to diesel fuel in terms of performance, the difference between biodiesel and renewable diesel, how biodiesel performs in cold weather, whether biodiesel use will plug vehicle filters, how long-term biodiesel use may affect engines, biodiesel fuel standards, and whether biodiesel burns cleaner than diesel fuel. The fact sheet also dismisses the use of vegetable oil as a motor fuel.