Search NASA⌕ Search

SEARCH · Search NASA

Results for “Migration energy”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Suppressed phase segregation for triple-junction perovskite solar cells

The tunable band gaps and facile fabrication of perovskites make them attractive for multi-junction photovoltaics. However, light-induced phase segregation limits their efficiency and stability: this occurs in wide band gap (> 1.65 eV) I/Br mixed perovskite absorbers, and becomes even more acute in the top cells of triple-junction solar photovoltaics that requires a fully 2.0 eV band gap absorber. We report herein that lattice distortion in I/Br mixed perovskites is correlated with the suppression of phase segregation, generating an increased ion migration energy barrier arising from the decreased average interatomic distance between A-site cation and iodide. Using a ~2.0 eV Rb/Cs mixed-cation inorganic perovskite with large lattice distortion in the top subcell, we fabricated all-perovskite triple-junction solar cells and achieved an efficiency of 24.3% (23.3% certified quasi-steady-state efficiency) with an open-circuit voltage of 3.21 V. This is, to our knowledge, the first reported certified efficiency for perovskite-based triple-junction solar cells. The triple-junction devices retain 80% of their initial efficiency following 420 hours of operation at the maximum power point.

14 SOLAR ENERGY↗
DOE OSTI2020

Assembling Si 2 BN nanoribbons into a 3D porous structure as a universal anode material for both Li- and Na-ion batteries with high performance

The development of anode materials is critical to the success of sodium ion batteries (SIBs). Because of the size difference between Li and Na, the commercial anode material graphite in Li-ion batteries does not work for Na-ion batteries. Thus, it will be ideal if some universal anode materials could work for both Li- and Na-ion batteries with high performance. Inspired by a recent study on the high performance of a 2D-Si 2 BN sheet as an anode material for Li-ion batteries, we design a three dimensional (3D) porous structure by using the nanoribbons of a Si 2 BN sheet as building blocks. Based on the state-of-the-art ab initio calculations, we find that the resulting 3D porous Si 2 BN structure is stable chemically, dynamically and thermally, exhibiting a high specific capacity of 512.42 (341.61 mA h g -1 ), a low voltage of 0.27 V (0.15 V), a small volume expansion of 2.5% (2.7%), and a low migration energy barrier of 0.44 eV (0.19 eV) for Li- (Na-) ion batteries. Finally, these intriguing features, together with the light mass and rich abundance of Si, B and N, suggest that the 3D porous Si2BN structure is a promising candidate for the anode material of both Li- and Na-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy

High- (and medium-) entropy alloys have emerged as potentially suitable structural materials for nuclear applications, particularly as they appear to show promising irradiation resistance. Recent studies have provided evidence of the presence of local chemical order (LCO) as a salient feature of these complex concentrated solid-solution alloys. However, the influence of such LCO on their irradiation response has remained uncertain thus far. Here, in this work, we combine ion irradiation experiments with large-scale atomistic simulations to reveal that the presence of chemical short-range order, developed as an early stage of LCO, slows down the formation and evolution of point defects in the equiatomic medium-entropy alloy CrCoNi during irradiation. In particular, the irradiation-induced vacancies and interstitials exhibit a smaller difference in their mobility, arising from a stronger effect of LCO in localizing interstitial diffusion. This effect promotes their recombination as the LCO serves to tune the migration energy barriers of these point defects, thereby delaying the initiation of damage. These findings imply that local chemical ordering may provide a variable in the design space to enhance the resistance of multi-principal element alloys to irradiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dislocation loop evolution in Kr-irradiated ThO 2

Here, the early stage of microstructural evolution of ThO 2 , under krypton irradiation at 600, 800, and 1000°C, was investigated using in situ transmission electron microscopy (TEM). Dislocation loops grew faster, whereas their number density decreased with increasing irradiation temperature. Loop density was found to decrease with ion dose. Interstitial dislocation loops, including Frank loops with Burgers vector of $\textit{a}/3\langle111\rangle$ and perfect loops with Burgers vector of $\textit{a}/2\langle110\rangle$, were determined by traditional TEM and atomic resolution–scanning TEM techniques. Atomistic and mesoscale level modeling are performed to interpret experimental observations. The migration energy barriers of defects in ThO 2 were calculated using density-functional theory. The energetics of different dislocation loop types were studied using molecular dynamics simulations. Loop density and diameter were analyzed using a kinetic rate theory model that considers stoichiometric loop evolution. This analysis reveals that loop growth is governed by the mobility of cation interstitials, whereas loop nucleation is determined by the mobility of anion defects. Lastly, a rate theory model was used to extract the diffusion coefficients of thorium interstitials, oxygen interstitials, and vacancies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Recent progress on understanding the temperature-dependent irradiation resistance ranking among NiFe, NiCoCr, and NiCoFeCr alloys: A review

Systematic temperature-effects investigations on damage evolution in ion-irradiated Ni-based concentrated solid-solution alloys (CSAs) are pivotal to provide reliance on their use in nuclear applications. Here, in search of the origin behind the temperature-dependent irradiation resistance ranking among equiatomic NiFe, NiCoCr and NiCoFeCr alloys, we have compared, previously experimental and theoretical published data involving ion irradiation experiments performed on these alloys with new ion channeling results from ion-irradiated NiCoFeCr at 500 K. Moreover, the current results are compared with independent theoretical calculations and relevant TEM results from literature, which allow us to suggest that the lower migration energy of vacancies in NiCoCr, as compared with those in NiFe and NiCoFeCr, is the reason behind why NiCoCr is no longer outperforming NiFe under ion irradiation above 300 K.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

BaZrO3-Ni-defect-formation

These data include migration energies for interstitial Ni defects in doped and undoped BaZrO3, as well as formation energies for Ni-related defects and defect complexes.

08 HYDROGEN↗
NASA NTRS1972

Anomalous FIM images of tungsten.

Observation of unusual field-ion images consisting of bright bands of variable width parallel to the 111 (in carets) zones in tungsten at 78 K. Typical conditions for the effect are: pulse width from 1 to 50 microsec and pulse height adjusted so that five to ten pulses are required to remove one (110) plane. The influence of a number of accessible variables was studied and the results lead to a two-mechanism model for field evaporation involving (1) a slow process requiring helium promotion and (2) unpromoted evaporation when the local helium supply is depleted at high rates. The model implies that helium diffusion is rate-limiting in the promotion mechanism and leads to a migration energy of about 0.15 eV during field evaporation. There is a measurable difference in end form in the limits of high- and low-field evaporation rates. High rates are nearly isotropic and yield a more hemispherical end form.

Hren, J. J.↗
NASA NTRS1981

Ionic conductivity and thermoelectric power of pure and Al2O3-dispersed AgI

Ionic and electronic conductivities, and thermoelectric power have been measured for AgI and AgI containing a dispersion of submicron size Al2O3 particles. While the dispersion of Al2O3 enhances the ionic conductivity significantly, it does not affect the electronic properties of the matrix. The enhancement is a strong function of the size and concentration of the dispersoid. Various models have been tested to account for the enhanced conduction. However, the complex behavior of the present results points out the need for more sophisticated theoretical models. Ionic conduction and thermoelectric power data suggest that the dispersed Al2O3 generates an excess of cation vacancies and thereby enhances the conductivity and suppresses the thermoelectric power of the matrix. The individual heats of transport of cation interstitials and vacancies have been estimated and compared to their respective migration energies.

Shahi, K.↗
NASA NTRS1985

Initial aging phenomena in copper-chromium alloys

The effects of quenching and aging temperatures on the initial aging curves of Cu-Cr alloy were examined mainly by means of electrical resistivity measurements. Three Cu-Cr alloy specimens having 0.24, 0.74, and 1.0% Cr were solution-treated at 950-1050 C, quenched into ice-water, and subsequently aged at 300-500 C. The results were as follows: (1) At the very early stage of aging (within about 30 sec), an abrupt decrease of resistivity with lowering aging tempratures. (T sub A) and rising solution temperatures (T sub S) was observed at (T sub A) up to about 400 C. In contrast, a transient increase of resistivity with rising T sub A and lowering T sub S was observed at T sub A from about 450 to 500 C. These phenomena seem to be caused by a rapid formation of solute clusters and the reversion of clusters formed during quenching, which are enhanced by quenched-in vacancies, respectively. (2) The amount of precipitation increased at the latter stage of aging with rising T sub S and T sub A as generally expected, where T sub S was not so high as to form secondary defects. (3) As a result, the initial aging phenomena in Cr-Cr alloy were revealed to be complicated against expectations. This was considered to be due to the migration energy of vacancies so larger in Cu-base.

Suzuki, H.↗
NASA NTRS1990

Photophysics of poly(2,3,4,5,6-pentafluoro styrene) film

The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence-kinetics of poly(2,3,4,5,6-pentafluoro styrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the high energy conformer to the lower energy conformer is estimated to be E/hc = 27 + or - 7/cm. Electronic energy migration is not evident in this polymer.

O'Connor, Donald B.↗
NASA NTRS1996

Mobility of Electron in DNA Crystals by Laser Radiation

The mobility of electrons in laser radiated DNA is closed to the energy transfer and energy migration of a biological molecule. Arrhenius has studied the conductivity of the electrons in a biological molecule. But his result is far from the experimental result and meanwhile the relation between some parameters in his theory and the micro-quantities in DNA is not very clear. In this paper, we propose a new phonon model of electron mobility in DNA and use Lippman-Schwinger equation and S-matrix theory to study the mobility of electrons in DNA crystal. The result is relatively close to the experiment result and some parameters in Arrhenius theory are explained in our work.

Zhang, Kaixi↗
NASA NTRS2011

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

Yttria-stabilized zirconia s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

Good, Brian S.↗
NASA NTRS2013

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

Good, Brian↗
DOE OSTI2024

Effect of impurities on hydrogen defect stability and migration barrier in yttrium dihydride crystal

The impurity or alloying atoms in YH 2 can alter the local electronic structure and so the hydrogen defect stability, as well as the H migration barrier energy. Thus, DFT calculations were employed to determine the effect of foreign elements from alkali and alkaline earth metals to transition metals and one critical impurity element, O, on H vacancy stability and retention characteristics in YH2. Results revealed that alloying elements act as hydrogen vacancy sinks by reducing the vacancy formation energy at neighboring sites. The implantation of non-magnetic foreign elements (s1, s2, and d10 valence electrons) in hydrogen energy landscape was calculated to be minor; while the hydrogen vacancy formation energy was reduced from 1.37 eV to 1.00 eV, the migration energy barrier of hydrogen was increased from 0.87 eV to 1.15 eV for non-magnetic foreign elements. The migration energy barrier monotonically decreased with increasing d-shell occupancy, reaching as low as 0.4 eV for Cr, Mo(d4), and Fe (d4). Alloying with late transition metals (d8 and d9) moderately impacted the hydrogen vacancy formation. Finally, it was found to be O addition into the YH 2- lattice did not alter the energy landscape of hydrogen vacancies. Since alloyed YH 2 has not been studied extensively, this study provides an atomistic understanding how alloying elements and impurities trap vacancies and affects hydrogen mobility YH 2 . Meanwhile, the main findings of this study may serve as guidelines for introducing alloying elements in ZrH 2 as well.

08 HYDROGEN↗
NASA NTRS1992

Thermocapillary Bubble Migration - An Oseen-Like Analysis of the Energy Equation

The thermocapillary migration of a bubble in a liquid possessing a temperature gradient is analyzed in the limit of large Reynolds and Marangoni numbers. Crespo and Manuel (1983) performed an analysis in this limit wherein energy conduction is completely neglected and obtained the bubble migration velocity using energy dissipation arguments. In the present analysis, performed in a coordinate system moving with the bubble, the velocity field in the convection term in the energy equation is approximated in an Oseen-like manner by replacing it with the velocity field far away from the bubble (i.e., the migration velocity of the bubble). Conduction is retained to satisfy the zero conductive heat flux boundary condition on the bubble surface. An approximate solution has been obtained for the Oseen-like energy equation. The bubble velocity obtained using energy dissipation considerations is in agreement with the result of Crespo and Manuel. The solution shows the thermal boundary layer and wake structure in the vicinity of the bubble. The Oseen-like analysis, however, has inherent limitations, as the flow penetrates the bubble surface. These issues are discussed and the result are compared to those in the literature.

Balasubramaniam, R.↗
DOE OSTI2024

Lattice and Local Electronic Structure Modulation Enables Ultra-Long-Life Li-Rich Cathode Materials

Effectively alleviating severe performance deterioration including rapid capacity decay and continuous voltage fading of Li-rich layered oxide (LLO) cathodes by suppressing the irreversible oxygen release and transition metal (TM) migration is a critical challenge during prolonged cycling. Herein, we report a Sb-doped LLO (SLLO) cathode with shortened TM oct –TM oct distance and modulated local electronic structure, which can significantly enhance the oxygen vacancy formation energy and TM migration energy barriers. Therefore, the SLLO cathode showcases an impressive energy density of 1052 Wh kg –1 at 0.2 C and an outstanding rate capability of 214 mAh g –1 at 5 C with a remarkable capacity retention of 79.2% even after 1000 cycles. It should be pointed out that it exhibits greatly enhanced voltage stability with an outstanding voltage retention of 86.2% after cycling 1600 times at 10 C. In conclusion, this work provides a prototype for significantly enhancing the reversibility in electrochemical reactions of high-capacity layered cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Low-energy pathways lead to self-healing defects in CsPbBr 3

Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect-tolerance of metal halide perovskite materials. Understanding the mechanisms of self-regulation promises to lead to the fabrication of better performing solar cell materials with higher efficiencies. We investigate many such mechanisms here for CsPbBr 3 , a popular representative of a more commercially viable all-inorganic metal halide perovskite. We investigate different atomic-level mechanisms and pathways of the diffusion and recombination of neutral and charged interstitials and vacancies (Schottky pairs) in CsPbBr 3 . We use nudged elastic band calculations and ab initio-derived pseudopotentials within quantum ESPRESSO to determine energies of formation and migration and hence the activation energies for these defects. While halide vacancies are known to exhibit low formation energies, the migration of interstitials is less studied. Our calculations uncover interstitial defect pathways capable of producing an activation energy at, or below, the single experimental value of 0.53 eV observed for the slow, temperature-dependent recovery of light-induced conductivity in bulk CsPbBr 3 . Our work reveals the existence of a low-energy diffusion pathway involving a concerted “domino effect” of interstitials, with the net result that interstitials can diffuse more readily over longer distances than expected. This observation suggests that defect self-healing can be promoted if the “domino effect” strategy can be engaged.

14 SOLAR ENERGY↗