Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “impurity”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Global gyrokinetic simulations of electrostatic microturbulent transport in LHD stellarator with boron impurity

Abstract Global gyrokinetic simulations of electrostatic microturbulent transport for discharge # 166256 of the Large Helical Device stellarator in the presence of boron impurity show the co-existence of the ion temperature gradient (ITG) turbulence and trapped electron mode (TEM) turbulence before and during boron powder injection. ITG turbulence dominates in the core, whereas TEM dominates near the edge, consistent with the experimental observations. Linear TEM frequency increases from ∼ 80 kHz to ∼ 100 kHz during boron injection, and ITG frequency decreases from ∼ 20 kHz to ∼ 13 kHz, consistent with the experiments. The poloidal wave number spectrum is broad for both ITG (0–0.5 mm −1 ) and TEM (0–0.25 mm −1 ). The nonlinear simulations with boron impurity show a reduction in the heat conductivity compared to the case without boron. The comparison of the nonlinear transport before and during boron injection shows that the ion heat transport is substantially reduced in the region where the TEM is dominant. However, the average electron heat transport throughout the radial domain and the average ion heat transport in the region where the ITG is dominant are similar. The simulations with boron show the effective heat conductivity values qualitatively agree with the estimate obtained from the experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Real-time evolution of Anderson impurity models via tensor network influence functionals

In this work, we present and analyze two tensor network-based influence functional approaches for simulating the real-time dynamics of quantum impurity models such as the Anderson model. Via comparison with recent numerically exact simulations, we show that such methods accurately capture the long-time nonequilibrium quench dynamics. The two parameters that must be controlled in these tensor network influence functional approaches are a time discretization (Trotter) error and a bond dimension (tensor network truncation) error. We show that the actual numerical uncertainties are controlled by an intricate interplay of these two approximations, which we demonstrate in different regimes. Our work opens the door to using these tensor network influence functional methods as general impurity solvers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Currents and Green's functions of impurities out of equilibrium: Results from inchworm quantum Monte Carlo

Here, we generalize the recently developed inchworm quantum Monte Carlo method to the full Keldysh contour with forward, backward, and equilibrium branches to describe the dynamics of strongly correlated impurity problems with time-dependent parameters. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We then illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of surface derived hydrocarbon impurities on Ar plasma properties

The authors report on Langmuir probe measurements that show that hydrocarbon surfaces in contact with Ar plasma cause changes of electron energy distribution functions due to the flux of hydrogen and carbon atoms released by the surfaces. The authors compare the impact on plasma properties of hydrocarbon species gasified from an etching hydrocarbon surface with injection of gaseous hydrocarbons into Ar plasma. They find that both kinds of hydrocarbon injections decrease electron density and slightly increase electron temperatures of low pressure Ar plasma. For low percentages of impurities (∼1% impurity in Ar plasma explored here), surface-derived hydrocarbon species and gas phase injected hydrocarbon molecules cause similar changes of plasma properties for the same number of hydrocarbon molecules injected into Ar with a decrease in electron density of ∼4%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Influence of hydrogen impurities on p-type resistivity in Mg-doped GaN films

The effects of hydrogen impurities on p-type resistivity in Mg-doped GaN films were investigated. It was found that hydrogen impurities may have the dual role of passivating Mg{sub Ga} acceptors and passivating donor defects. A decrease in p-type resistivity when O{sub 2} is introduced during the postannealing process is attributed to the fact that annealing in an O{sub 2}-containing environment can enhance the dissociation of Mg{sub Ga}-H complexes as well as the outdiffusion of H atoms from p-GaN films. However, low H concentrations are not necessarily beneficial in Mg-doped GaN films, as H atoms may also be bound at donor species and passivate them, leading to the positive effect of reduced compensation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ultrasonic Determination of the Jahn–Teller Effect Parameters in Impurity-Containing Crystals

A method is developed to determine the symmetry properties of strains and the type of Jahn–Teller effect in crystals with impurity ions in a triply degenerate electronic T state. This method is based on a calculation of the isothermal contribution of the impurity subsystem to the elastic moduli of a crystal and the absorption and velocity of normal modes for all three possible problems, namely, T ⊗ e, T ⊗ t{sub 2}, and T ⊗ (e + t{sub 2}). The calculation results are compared with experimental data. The efficiency of the method is demonstrated for a CdSe:Cr{sup 2+} crystal. The CrSe{sub 4} center is found to be described in terms of the problem T ⊗ e. The parameters of the ground-state adiabatic potential are determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of Impurities on the Oxygen Adsorption Properties on the NiTi(110) Surface

The effect of 3d–5d elements on the oxygen adsorption energy on the NiTi(110) surface has been studied by the projector augmented-waves method within density functional theory. It is shown that almost all elements, except for a few elements of the end of d periods, lead to an increase in the adsorption energy if they substitute for nickel. On the contrary, the substitutional impurities in the titanium sublattice lower this energy. Based on the analysis of the electronic characteristics of the surface with impurities, it has been found that an increase/decrease in the oxygen adsorption energy on NiTi(110) correlates with a change in the ionic contribution to the mechanism of oxygen bonding with the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of fluorine, nitrogen, and carbon impurities on the electronic and magnetic properties of WO{sub 3}

Within electron density functional theory with the use of the Vienna ab-initio simulation package (VASP), the effect of the sp substitutional impurities of fluorine (n-type dopant), nitrogen, and carbon (p-type dopants) on the electronic and magnetic properties of tungsten trioxide WO{sub 3} is studied. It is established that these impurities induce the transformation of tungsten trioxide (nonmagnetic semiconductor) into nonmagnetic metal (WO{sub 3}:F), magnetic semimetal (WO{sub 3}:N), or magnetic metal (WO{sub 3}:C) states.

36 MATERIALS SCIENCE↗
DOE OSTI2015

GaInP semiconductor compounds doped with the Sb isovalent impurity

GaInP{sub 1−x}Sb{sub x} layers containing different Sb fractions are produced by metal-organic vaporphase epitaxy on GaAs and Ge substrates. The charge-carrier mobilities in the GaInP{sub 1−x}Sb{sub x} layers are measured at room temperature and 77 K. The room-temperature charge-carrier mobilities in the GaInP{sub 1−x}Sb{sub x} layers additionally doped with donor and acceptor impurities are measured. The photoluminescence peaks of GaInP{sub 1−x}Sb{sub x} are detected. The influence of the Sb impurity on the band gap and charge-carrier mobility in GaInP is determined.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Behavior of the Fe impurity in Hg{sup 3}In{sup 2}Te{sup 6} crystals

Optical and photoelectric measurements reveal that doping with iron leads to the formation of a deep level at E{sup c}–0.69 eV in Hg{sup 3}In{sup 2}Te{sup 6} crystals. When light is absorbed by Fe{sup 2+} impurity centers, both electronic transitions of the impurity-level–conduction-band type and optical transitions between ground and excited states of the aforementioned centers (intracenter transitions) are observed. Investigations of transport phenomena point to the acceptor properties of Fe{sup 2+} centers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of self-organization, defects, impurities, and autocatalytic processes on the parameters of ZnO films and nanorods

The effects of the parameters of ZnO-film deposition onto different substrates using the method of ac magnetron sputtering in a gas mixture of argon and oxygen hare studied. The phenomenon of self-organization is observed, which leads to invariability of the surface morphology of the ZnO films upon a variation in the substrate materials and deposition parameters. The parameters of the macro- and micro-photoluminescence spectra of the films differ insignificantly from the parameters of the photoluminescence spectra of bulk ZnO crystals obtained by the method of hydrothermal growth. The presence of intense emission with a narrow full-width at half-maximum (FWHM) in different regions of the spectrum allows ZnO films obtained by magnetron sputtering doped with rare-earth metal impurities (REIs) to be considered as a promising material for the creation of optoelectronic devices working in a broad spectral range. The possibility of the implementation of magnetic ordering upon legierung with REIs significantly broadens the functional possibilities of ZnO films. The parameters of the photoluminescence spectra of ZnO nanorods are determined by their geometrical parameters and by the concentration and type of the impurities introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Impurity levels in Hg{sub 3}In{sub 2}Te{sub 6} crystals

The parameters of impurity levels in Hg{sub 3}In{sub 2}Te{sub 6} samples are studied using the temperature dependences of the electron concentration n(T) and the Fermi-level energy E{sub F}(T). The dependences n(T) and E{sub F}(T) are obtained from data on the Hall coefficient R(T) and the thermopower α(T). Differential analysis of the dependences n(T) shows that, under variations in the degree of compensation by heat treatment of the samples, a wider spectrum of impurity levels in the band gap of Hg{sub 3}In{sub 2}Te{sub 6} can be analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanism of the Generation of Donor–Acceptor Pairs in Heavily Doped n-ZrNiSn with the Ga Acceptor Impurity

The nature of the mechanism of the simultaneous generation of donor–acceptor pairs under heavy doping of n-ZrNiSn intermetallic semiconductor with the Ga acceptor impurity is established. Such spatial arrangement in the crystal lattice of ZrNiSn{sub 1–x}Ga{sub x} is found when the rate of movement of the Fermi level εF found from calculations of the density distribution of electron states coincides with that experimentally established from dependences lnρ(1/T). It is shown that when the Ga impurity atom (4s{sup 2}4p{sup 1}) occupies the 4b sites of Sn atoms (5s{sup 2}5p{sup 2}), structural defects of both acceptor nature and donor nature in the form of vacancies in the 4b site are simultaneously generated. The results are discussed in the scope of the Shklovskii–Efros model of a heavily doped and compensated semiconductor.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Determining the Parameters of the Jahn–Teller Effect in Impurity Centers from Ultrasonic Experiments: Application to the ZnSe : Ni{sup 2+} Crystal

The earlier developed methodology of ultrasonic investigation for determining the parameters of the Jahn–Teller effect (JTE) in impurity centers in crystals is further developed in application to Ni{sup 2+} impurities in ZnSe : Ni{sup 2+}. For all normal modes propagating along the [110] axis, the temperature dependences of the attenuation of ultrasound are measured in the frequency range 25–165 MHz. At a temperature of about 13 K, for all these modes, attenuation peaks are observed, which indicate the presence of local distortions of both trigonal and tetragonal types. Following the previously developed method, it is shown that these anomalies of attenuation are caused by the relaxation transitions between equivalent local distortions induced by the JTE at the Ni{sup 2+} centers. In the tetrahedral environment of selenium, this ion is in the threefold degenerate ground electron state {sup 3}T{sub 1}, in which three types of the JTE can be realized. The data of ultrasonic experiments indicate the realization of the T ⊗ (e + t{sub 2}) problem, in which the potential energy surface has four equivalent minima of the trigonal type, slightly deformed toward tetragonal saddle points. The trigonal vibronic constants, the stabilization energies of the trigonal minima, and the activation energy of the barriers between them are ev-aluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Cobalt in Strontium Titanate as a New Off-Center Magnetic Impurity

The local structure and charge state of the cobalt impurity in SrTiO{sub 3} is studied by X-ray absorption fine structure (XAFS) spectroscopy. The synthesis conditions, under which cobalt predominantly (up to 76%) substitutes the atoms at the A site of the perovskite structure, is found for SrTiO{sub 3}(Co) samples. By varying the synthesis conditions, it is possible to appreciably change the ratio between the concentrations of cobalt atoms incorporated into the A and B sites. It is established that the charge state of cobalt is +2 at the A site and +3 at the B site. It is revealed that the Co impurity at the A site is off-center, and its deviation from the lattice site is 1.0 Å. First-principles calculations show that the isolated Co{sup 3+} ion at the B site is diamagnetic, whereas the Co{sup 2+} ion at the A site is in a high-spin state (S = 3/2).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Development of the Local (Site) Symmetry Method in the Supercell Model for a Crystal with an Impurity

Symmetry aspects of the periodic model of a crystal with a point defect (a supercell model or a extended unit cell (EUC) model) are considered; splitting of the Wyckoff positions in a primitive crystal cell with the introduction of supercell and the change of the one-electron states classification over k-vector (Brillouin zone folding) are discussed. When considering a point defect in a crystal in the supercell model, it is necessary to take into account the symmetry of the one-electron states of the original crystal at the top of the valence band and at the bottom of the conduction band. The selected supercell should reproduce these states. Each specific selection of a supercell corresponds to a specific splitting of the Wyckoff positions of the original crystal and, as a result, the possibility to place a defect in positions with different point symmetry and to perform a calculation without taking into account the point symmetry of the crystal with a defect at all (site symmetry method). By the results of the calculation of a crystal with a defect in the supercell model, taking into account site symmetry, it is possible to determine the real symmetry of the crystal with a defect, which is essential for the interpretation of experimental data. A copper impurity in a lithium node in a LiCl crystal retains the cubic symmetry of the atom being replaced; the impurity of an iron atom in a titanium site with cubic local symmetry in a SrTiO{sub 3} crystal lowers the symmetry to tetragonal; and the H site in the CsPbI{sub 3} crystal is characterized by the complete removal of point symmetry with the formation of an I{sub 2}{sup −} ion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Impurity Magnetic Susceptibility of Semiconductors in the Case of Direct Exchange Interaction in the Ising Model

The numerical simulation was applied to study the temperature dependence of the impurity magnetic susceptibility. The direct exchange interaction of the impurity magnetic moments randomly distributed in space was considered within the Ising model. When the temperature in a system decreases, the magnetic susceptibility behavior in this system ceases to comply with the Curie law, which is associated with the formation of a spin glass phase. It is shown that the expression of the preexponential factor in the formula for the direct exchange interaction considerably influences the temperature dependence of the magnetic susceptibility only in the case of ferromagnetic exchange.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗