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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First-principles study of vacancy-assisted impurity diffusion in ZnO

Group-III elements act as donors in ZnO when incorporated on the Zn site. Their incorporation and behavior upon annealing is governed by diffusion, which proceeds mainly through a vacancy-assisted process. We report first-principles calculations for the migration of Al, Ga, and In donors in ZnO, based on density functional theory using a hybrid functional. From the calculated migration barriers and formation energies, we determine diffusion activation energies and estimate annealing temperatures. Impurity-vacancy binding energies and migration barriers decrease from Al to In. Activation energies for vacancy-assisted diffusion are lowest for In and highest for Al.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: Towards first principles theory of relaxation in supercooled liquids formulated in terms of cooperative motion

A general theory of the long time, low temperature dynamics of glass-forming fluids remains elusive despite the almost 20 years since the famous pronouncement by the Nobel Laureate P. W. Anderson, “The deepest and most interesting unsolved problem in solid state theory is probably the theory of the nature of glass and the glass transition” [Science 267, 1615 (1995)]. While recent work indicates that Adam-Gibbs theory (AGT) provides a framework for computing the structural relaxation time of supercooled fluids and for analyzing the properties of the cooperatively rearranging dynamical strings observed in low temperature molecular dynamics simulations, the heuristic nature of AGT has impeded general acceptance due to the lack of a first principles derivation [G. Adam and J. H. Gibbs, J. Chem. Phys. 43, 139 (1965)]. This deficiency is rectified here by a statistical mechanical derivation of AGT that uses transition state theory and the assumption that the transition state is composed of elementary excitations of a string-like form. The strings are assumed to form in equilibrium with the mobile particles in the fluid. Hence, transition state theory requires the strings to be in mutual equilibrium and thus to have the size distribution of a self-assembling system, in accord with the simulations and analyses of Douglas and co-workers. The average relaxation rate is computed as a grand canonical ensemble average over all string sizes, and use of the previously determined relation between configurational entropy and the average cluster size in several model equilibrium self-associating systems produces the AGT expression in a manner enabling further extensions and more fundamental tests of the assumptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Laser-induced ultrafast demagnetization time and spin moment in ferromagnets: First-principles calculation

When a laser pulse excites a ferromagnet, its spin undergoes a dramatic change. The initial demagnetization process is very fast. Experimentally, it is found that the demagnetization time is related to the spin moment in the sample. In this study, we employ the first-principles method to directly simulate such a process. We use the fixed spin moment method to change the spin moment in ferromagnetic nickel, and then we employ the Liouville equation to couple the laser pulse to the system. We find that in general the dependence of demagnetization time on the spin moment is nonlinear: It decreases with the spin moment up to a point, after which an increase with the spin moment is observed, followed by a second decrease. To understand this, we employ an extended Heisenberg model, which includes both the exchange interaction and spin-orbit coupling. The model directly links the demagnetization rate to the spin moment itself and demonstrates analytically that the spin relaxes more slowly with a small spin moment. A future experimental test of our predictions is needed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Proof-of-principle demonstration of Nb{sub 3}Sn superconducting radiofrequency cavities for high Q{sub 0} applications

Many future particle accelerators require hundreds of superconducting radiofrequency (SRF) cavities operating with high duty factor. The large dynamic heat load of the cavities causes the cryogenic plant to make up a significant part of the overall cost of the facility. This contribution can be reduced by replacing standard niobium cavities with ones coated with a low-dissipation superconductor such as Nb{sub 3}Sn. In this paper, we present results for single cell cavities coated with Nb{sub 3}Sn at Cornell. Five coatings were carried out, showing that at 4.2 K, high Q{sub 0} out to medium fields was reproducible, resulting in an average quench field of 14 MV/m and an average 4.2 K Q{sub 0} at quench of 8 × 10{sup 9}. In each case, the peak surface magnetic field at quench was well above H{sub c1}, showing that it is not a limiting field in these cavities. The coating with the best performance had a quench field of 17 MV/m, exceeding gradient requirements for state-of-the-art high duty factor SRF accelerators. It is also shown that—taking into account the thermodynamic efficiency of the cryogenic plant—the 4.2 K Q{sub 0} values obtained meet the AC power consumption requirements of state-of-the-art high duty factor accelerators, making this a proof-of-principle demonstration for Nb{sub 3}Sn cavities in future applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Auger recombination in sodium-iodide scintillators from first principles

Scintillator radiation detectors suffer from low energy resolution that has been attributed to non-linear light yield response to the energy of the incident gamma rays. Auger recombination is a key non-radiative recombination channel that scales with the third power of the excitation density and may play a role in the non-proportionality problem of scintillators. In this work, we study direct and phonon-assisted Auger recombination in NaI using first-principles calculations. Our results show that phonon-assisted Auger recombination, mediated primarily by short-range phonon scattering, dominates at room temperature. We discuss our findings in light of the much larger values obtained by numerical fits to z-scan experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van der Waals dispersion-corrected functionals, we determine Hubbard U values ab initio through an established linear response procedure for M-MOF-74, for a number of different metal centers (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu). While our ab initio U values differ from those used in previous work, we show that they result in lattice parameters and electronic contributions to CO{sub 2}-MOF binding energies that lead to excellent agreement with experiments and previous results, yielding lattice parameters within 3%. In addition, U-dependent calculations for an example system, Co-MOF-74, suggest that the CO{sub 2} binding energy grows monotonically with the value of Hubbard U, with the binding energy shifting 4 kJ/mol (or 0.041 eV) over the range of U = 0-5.4 eV. These results provide insight into an approximate but computationally efficient means for calculation of small molecule binding energies to open-shell transition metal atoms in MOFs and suggest that the approach can be predictive with good accuracy, independent of the cations used and the availability of experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in fluids, plasma, and other materials over scales from microscale to celestial. Most such descriptions describe the materials in terms of the density and equations of state rather than specific atomic structures and chemical processes. It is at interfacial boundaries where such atomistic information is most relevant. However, there is not yet a practical way to couple these phenomena with the atomistic description of chemistry. The starting point for including such information is the quantum mechanics (QM). However, practical QM calculations are limited to a hundred atoms for dozens of picoseconds, far from the scales required to inform the continuum level with the proper atomistic description. To bridge this enormous gap, we need to develop practical methods to extend the scale of the atomistic simulation by several orders of magnitude while retaining the level of QM accuracy in describing the chemical process. Here, these developments would enable continuum modeling of turbulent transport at interfaces to incorporate the relevant chemistry. In this perspective, we will focus on recent progress in accomplishing these extensions in first principles-based atomistic simulations and the strategies being pursued to increase the accuracy of very large scales while dramatically decreasing the computational effort.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic Structure and Optical Properties of Cu 2 ZnGeSe 4 . First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

Cu 2 ZnGeSe 4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu 2 ZnGeSe 4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu 2 ZnSnSe 4 . The spectral features for Cu 2 ZnGeSe 4 appear to be weaker and broader than those for Cu 2 ZnSnSe 4 , which is possibly due to more structural imperfections presented in Cu 2 ZnGeSe 4 than Cu 2 ZnSnSe 4 .

14 SOLAR ENERGY↗
DOE OSTI2015

First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

New class of planar ferroelectric Mott insulators via first-principles design

which is not common in known materials. Here we use first-principles calculations to design layered double perovskite oxides AABBO6 which achieve the aforementioned properties in the context of Mott insulators. In our design rules, the gap is dictated by B/B electronegativity difference in a Mott state, while the polarization is obtained via nominal d0 filling on the B-site, A-type cations bearing lone-pair electrons, and A = A size mismatch. Successful execution is demonstrated in BaBiCuVO6, BaBiNiVO6, BaLaCuVO6, and PbLaCuVO6.

Kim, Chanul↗
DOE OSTI2013

Application of the Principle of Maximum Conformality to Top-Pair Production

A major contribution to the uncertainty of finite-order perturbative QCD predictions is the perceived ambiguity in setting the renormalization scale {mu}{sub r}. For example, by using the conventional way of setting {mu}{sub r} {element_of} [m{sub t}/2, 2m{sub t}], one obtains the total t{bar t} production cross-section {sigma}{sub t{bar t}} with the uncertainty {Delta}{sigma}{sub t{bar t}}/{sigma}{sub t{bar t}} {approx} (+3%/-4%) at the Tevatron and LHC even for the present NNLO level. The Principle of Maximum Conformality (PMC) eliminates the renormalization scale ambiguity in precision tests of Abelian QED and non-Abelian QCD theories. By using the PMC, all nonconformal {l_brace}{beta}{sub i}{r_brace}-terms in the perturbative expansion series are summed into the running coupling constant, and the resulting scale-fixed predictions are independent of the renormalization scheme. The correct scale-displacement between the arguments of different renormalization schemes is automatically set, and the number of active flavors n{sub f} in the {l_brace}{beta}{sub i}{r_brace}-function is correctly determined. The PMC is consistent with the renormalization group property that a physical result is independent of the renormalization scheme and the choice of the initial renormalization scale {mu}{sub r}{sup init}. The PMC scale {mu}{sub r}{sup PMC} is unambiguous at finite order. Any residual dependence on {mu}{sub r}{sup init} for a finite-order calculation will be highly suppressed since the unknown higher-order {l_brace}{beta}{sub i}{r_brace}-terms will be absorbed into the PMC scales higher-order perturbative terms. We find that such renormalization group invariance can be satisfied to high accuracy for {sigma}{sub t{bar t}} at the NNLO level. In this paper we apply PMC scale-setting to predict the t{bar t} cross-section {sigma}{sub t{bar t}} at the Tevatron and LHC colliders. It is found that {sigma}{sub t{bar t}} remains almost unchanged by varying {mu}{sub r}{sup init} within the region of [m{sub t}/4, 4m{sub t}]. The convergence of the expansion series is greatly improved. For the (q{bar q})-channel, which is dominant at the Tevatron, its NLO PMC scale is much smaller than the top-quark mass in the small x-region, and thus its NLO cross-section is increased by about a factor of two. In the case of the (gg)-channel, which is dominant at the LHC, its NLO PMC scale slightly increases with the subprocess collision energy {radical}s, but it is still smaller than m{sub t} for {radical} {approx}< 1 TeV, and the resulting NLO cross-section is increased by {approx}20%. As a result, a larger {sigma}{sub t{bar t}} is obtained in comparison to the conventional scale-setting method, which agrees well with the present Tevatron and LHC data. More explicitly, by setting m{sub t} = 172.9 {+-} 1.1 GeV, we predict {sigma}{sub Tevatron, 1.96 TeV} = 7.626{sub -0.257}{sup +0.265} pb, {sigma}{sub LHC, 7 TeV} = 171.8{sub -5.6}{sup +5.8} pb and {sigma}{sub LHC, 14 TeV} = 941.3{sub -26.5}{sup +28.4} pb.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

First-Principles Method of Propagation of Tightly Bound Excitons: Verifying the Exciton Band Structure of LiF with Inelastic x-Ray Scattering

In this work, we propose a simple first-principles method to describe the propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to encapsulate the exciton propagation and decay for all binding energies. Applied to prototypical LiF, our approach produces three exciton bands, which we verified quantitatively via inelastic x-ray scattering. The proposed real-space picture is computationally inexpensive and thus enables study of the full exciton dynamics, even in the presence of surfaces and impurity scattering. It also provides an intuitive understanding to facilitate practical exciton engineering in semiconductors, strongly correlated oxides, and their nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗