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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeling impurity concentrations in liquid argon detectors

Impurities in noble liquid detectors used for neutrino and dark matter experiments can significantly impact the quality of data. We present an experimentally verified model for describing the dynamics of impurity distributions in liquid argon (LAr) detectors. The model considers sources, sinks, and transport of impurities within and between the gas and liquid argon phases. Measurements of oxygen concentrations in a 20-L LAr multi-purpose test stand are compared to calculations made with this model to show that an accurate description of the concentrations under various operational conditions can be obtained. A result of this analysis is a determination of Henry’s coefficient for oxygen in LAr. Additionally, these calculations also show that some processes have small effects on the impurity dynamics and excluding them yields a solution as a sum of two exponential terms. This solution provides a simple way to extract Henry’s coefficient with negligible approximation error. It is applied to the data and the Henry’s coefficient for oxygen in LAr is obtained as 0.84 +0.09 -0.05 , consistent with literature results. Finally, based on the analysis of the data with the model, we further suggest that, for a large liquid argon detector, barriers to flow (“baffles”) installed in the gas phase to restrict flow can help reduce the ultimate impurity concentration in the LAr.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Effects of Casting Parameters and Impurity Concentrations on As-Cast U–10Mo

This work investigates the effects of casting parameter changes on as-cast uranium-10 wt% molybdenum alloys on a 1-2kg scale. A commercial tilt-pour vacuum induction melting system was utilized to study the effects of casting atmosphere, total heating time, hold time at maximum temperature, mold temperature, and crucible type on the as-cast microstructure of U-10Mo. Ten thin plates (5.08 mm thick) and four thick plates (25.4 mm and 63.5 mm thick) were cast and analyzed for carbon, oxygen, hydrogen, and nitrogen impurities. Additionally, molybdenum content and primary dendrite length (PDL) of the microstructure was quantified. A statistical evaluation was performed to identify key carbon and oxygen relationships with operating parameters, impurities, and primary dendrite length. Additional factors investigated include: crucible material, time at maximum temperature, total heating time, and pour temperature. Zirconia crucibles reduced carbon content on average by 35%. Additionally, there was a significant statistical association between carbon and oxygen content, between oxygen content and maximum temperature hold time, between mold temperature and PDL, and between PDL, maximum temperature hold time and mold temperature.

Huber, Zachary F.↗
DOE OSTI2022

Comparison of response of superconductivity to impurity concentration in UBe 13 and LuBe 13

Uhlirova et al. reported superconductivity in LuBe 13 and assigned it tentatively to be BCS-type, with specific heat measurements down to 0.45 K showing the partial onset of a bulk transition. In order to check LuBe13 for unconventional behavior, as well as to further characterize the unconventional superconductivity in UBe 13 , we have prepared and characterized down to 0.40 K three arc-melted samples each of MBe 13 , M = Lu, U, using three different purities (99.999%, 99.96%, and 99.8%) of Be but with the same high purity M (Lu or U) for all three. The measurements down to 0.40 K allow the detection of the maximum in the specific heat in all three LuBe 13 samples. The resulting superconducting properties strongly depend on impurity level in UBe 13 (40% decrease in ΔC/T c , 15% decrease in T c mid ) while the three LuBe 13 samples exhibit significantly smaller changes (10% and 5% respectively) with purity. The comparison of properties at the first two levels of purity (99.999% vs 99.96%) is even more disparate: 12% decrease in T c mid in UBe 13 vs no change in LuBe 13 . Furthermore, these results are consistent with previous results that argue for unconventional superconductivity in UBe 13 and are consistent with Uhlirova et al.‘s assignment of LuBe 13 as a conventional, BCS superconductor. More generally, this example of comparing superconducting properties vs-controlled gradations in impurity levels with two compositionally and structurally “matched” superconducting compounds (one conventional and one of to-be-determined coupling behavior) offers a new method for determining unconventional behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Comparing the Purity of Rolled versus Evaporated Lithium Metal Films Using X-ray Microtomography

Here, we present a comparison of lithium metal films produced via rolling and thermal evaporation using synchrotron hard X-ray microtomography. In past studies of rolled lithium metal foils, a large number of C, O, and N impurities were found and identified as the key cause for failure in lithium metal cells. In this comparison, the X-ray tomography data show that the evaporated lithium metal films have an average impurity concentration of 19 particles/mm3 in comparison to 1350 particles/mm3 in the rolled lithium metal. An analysis of the inner substrate/lithium interface and outer lithium surface of the thermally evaporated film shows a much greater concentration of impurities at these interfaces, further emphasizing the importance of interface engineering in producing high-quality lithium metal batteries. Furthermore, we show that, if surface contamination can be avoided, it is possible to obtain lithium films with no impurities detectable by synchrotron hard X-ray tomography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Hybrid Experimental and Theoretical Approach to Optimize Recovery of Rare Earth Elements from Acid Mine Drainage Precipitates by Oxalic Acid Precipitation

The development of processing techniques for the extraction of rare earth elements and critical minerals (REE/CM) from acid mine drainage precipitates (AMDp) has attracted increased interest in recent years. Processes under development often utilize a standard hydrometallurgical approach that includes leaching and solvent extraction followed by oxalic acid precipitation and calcination to produce a final rare earth oxide product. Impurities such as Ca, Al, Mn, Fe and Mg can be detrimental in the oxalate precipitation step and a survey of the literature showed limited data pertaining to the REE precipitation efficiency in solutions with high impurity concentrations. As such, a systematic laboratory-scale precipitation study was performed on a strip solution generated by the acid leaching and solvent extraction of an AMDp feedstock to identify the optimal processing conditions that maximize REE precipitation efficiency and product purity while minimizing the oxalic acid dosage. Given the unique chemical characteristics of AMDp, the feed solution utilized in this study contained a moderate concentration of REEs (440 mg/L) as well a significant concentration (>7000 mg/L total) of non-REE contaminants such as Ca, Al, Mn, Fe and Mg. Initially, a theoretical basis for the required oxalic acid dose, optimal pH and predicted precipitation efficiency was established by solution equilibrium calculations. Following the solution chemistry calculations, bench-scale precipitation experiments were conducted and these test results indicate that a pH of 1.5 to 2, a reaction time of more than 2 h and an oxalic acid dosage of 30 to 40 g/L optimized the REEs recovery of at ~95% to nearly 100% for individual REE species. The test results validated the optimal pH predicted by the solution chemistry calculations (1.5 to 5); however, the predicted dosage needed for complete REE recovery (10 g/L) was significantly lower than the experimentally-determined dosage of 30 to 40 g/L. The reason for this discrepancy was determined to be due to the large concentration of impurities and large number of potential metal complexes that cause inaccuracies in the solution equilibrium calculations. Based on these findings, a hybrid experimental and theoretical approach is proposed for future oxalic acid precipitation optimization studies.

oxalic acid precipitation↗
DOE OSTI2020

Quantitative defect analysis in MOCVD GaN-on-GaN using cathodoluminescence

Cathodoluminescence (CL) is used as a quantitative characterization technique to probe impurities at the metal-organic chemical vapor deposition (MOCVD) grown GaN-on-GaN homoepitaxial interfaces. CL intensity contrast shows a strong correlation with the interfacial impurity concentrations. Based on the analysis of recombination mechanisms of electron beam induced non-equilibrium carriers, an analytical model is proposed to quantitatively determine the impurity concentrations from CL intensity. The extracted interfacial impurity concentrations from the analytical model show a good agreement with the compensation levels obtained from capacitance-voltage measurement, signifying the potential of CL for probing the quantitative impurity levels in GaN-on-GaN structures. This approach can also be extended to be applied in other material systems.

Chen, Zhaoying↗
DOE OSTI2022

Molecular beam homoepitaxy of N-polar AlN on bulk AlN substrates

N-polar AlN epilayers were grown on the N-face of single-crystal bulk AlN substrates by plasma-assisted molecular beam epitaxy. A combination of in situ thermal deoxidation and Al-assisted thermal desorption at high temperature aided in removing native surface oxides and impurities from the N-polar surface of the substrate enabling successful homoepitaxy. Subsequent epitaxial growth of the AlN layer on the in situ cleaned substrates, grown in a sufficiently high Al droplet regime, exhibited smooth surface morphologies with clean and wide atomic steps. KOH etch studies confirmed the N-polarity of the homoepitaxial films. Secondary ion mass spectrometry profiles show Si and H impurity concentrations below the noise levels, whereas O and C impurity concentrations of [Formula: see text] and [Formula: see text] atoms/cm 3 are observed, respectively. Although the structural defect densities are low, they interestingly appear as inversion domains of different dimensionalities.

Singhal, Jashan↗
DOE OSTI2021

Turbulent impurity transport simulations in Wendelstein 7-X plasmas

A study of turbulent impurity transport by means of quasilinear and nonlinear gyrokinetic simulations is presented for Wendelstein 7-X (W7-X). The calculations have been carried out with the recently developed gyrokinetic code stella. Different impurity species are considered in the presence of various types of background instabilities: ion temperature gradient (ITG), trapped electron mode (TEM) and electron temperature gradient (ETG) modes for the quasilinear part of the work; ITG and TEM for the nonlinear results. While the quasilinear approach allows one to draw qualitative conclusions about the sign or relative importance of the various contributions to the flux, the nonlinear simulations quantitatively determine the size of the turbulent flux and check the extent to which the quasilinear conclusions hold. Although the bulk of the nonlinear simulations are performed at trace impurity concentration, nonlinear simulations are also carried out at realistic effective charge values, in order to know to what degree the conclusions based on the simulations performed for trace impurities can be extrapolated to realistic impurity concentrations. The presented results conclude that the turbulent radial impurity transport in W7-X is mainly dominated by ordinary diffusion, which is close to that measured during the recent W7-X experimental campaigns. Finally, it is also confirmed that thermodiffusion adds a weak inward flux contribution and that, in the absence of impurity temperature and density gradients, ITG- and TEM-driven turbulence push the impurities inwards and outwards, respectively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optimizing the Operational Parameters of an Electrochemical Purification Cell for Corrosion Mitigation in CSP Plants During Operation: Preprint

To make concentrating solar power (CSP) cost-competitive, the next generation of CSP plants will increase efficiency by operating at a higher temperature, which will require a new thermal energy storage material. One option for the thermal energy storage material is a ternary chloride salt that is stable at the temperatures required, but reacts easily with the atmosphere to form MgOHCl, a corrosive impurity. If left unchecked, this impurity will corrode the containment alloys, potentially leading to dangerous spills. We are working to design an electrochemical purification cell to remove MgOHCl from the molten chloride salt during CSP plant operation. In this paper, we use predictive modeling to assess the rate at which purification must occur. Additionally, we analyze possible process flow pathways for the molten chloride salts. Ultimately, we determine that implementation of a single reactor through which all chloride salts flow is the most efficient design to reduce impurity concentration below 0.1 mol % impurity.

concentrating solar power↗
DOE OSTI2023

Study on divertor detachment and pedestal characteristics in the DIII-D upper closed divertor

Abstract Experiments performed in DIII-D demonstrate that higher plasma current and heating power combined with impurity seeding facilitate the achievement of divertor detachment with a higher pedestal pressure and higher plasma performance in H-mode plasmas with a baffled closed divertor compared with an open divertor. Dedicated experiments were carried out to study the impact of power, plasma current and impurity seeding on divertor detachment with ion B × ∇ B directed into the divertor favorable for the L–H transition. With a factor of three variation in heating power and with only D 2 puffing, no significant difference in the separatrix density at detachment onset was found. The higher heating power leads to higher impurity concentration and wider scrape-off layer (SOL) width, and reduces the detachment onset density to one similar to that in lower-power plasmas. Higher current requires higher pedestal and line-averaged densities to achieve divertor detachment; however, the increase in separatrix density at increasing plasma current is found to be less pronounced. Initial calculations found that both power scan and plasma current scan datasets are qualitatively consistent with theory after considering the change in impurity concentration and heat flux width. This also motivates the future extensive study of transport and divertor impurity behavior in order to have a quantitative comparison between experiment and theory. Compared with an open divertor, a closed divertor facilitates detachment onset at ∼40% lower line-averaged plasma density. Additional N 2 seeding facilitates the achievement of detachment at a lower separatrix density and thus a higher pedestal temperature, which is beneficial for advanced tokamak scenarios. Higher heating power requires a higher N 2 puffing rate to achieve the same degree of detachment, while a higher N 2 puffing rate leads to lower detachment onset line-averaged density, both of which agree with theory. In contrast to the narrower pedestal in an open divertor approaching detachment, the pedestal density width in a closed divertor increases with density. The density gradient increases with line-averaged density at higher plasma current, but remains nearly unchanged at lower plasma current. In particular, compared with discharges with low power, at high heating power the pedestal density gradient is much weaker, while the SOL density is significantly higher and wider. At the same plasma current, both pedestal pressure gradient and temperature gradient decrease linearly with the line-averaged density but remain similar across different heating powers. Even with different plasma current and heating power, the normalized pressure gradient remains identical. As a result, achievement of divertor detachment with a higher pedestal pressure and higher plasma performance is shown in a closed divertor, which is important for improving core–edge integration as one of the critical issues for future tokamak fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Best Practices for Shielding Analyses of Activated Metals and Spent Resins from Reactor Operation

This report investigated best practices for performing shielding evaluations of Type B waste packages, as defined in 10 CFR Part 71 regulations on packaging and transportation of radioactive material, or packages for which the contents are not defined before loading and may include a broad range of nuclides, geometries, and non-fuel materials. The following non-fuel waste streams were analyzed: Activated metals from decommissioned commercial power reactors, including Type 304 stainless steel, reactor vessel steel, and Inconel, Control blades from boiling water reactors, Neutron-activated corrosion products on surfaces of activated metals, and Spent resins from power plant operations. Measured elemental compositions, including major constituents and impurities, for steel and Inconel samples from commercial power reactors were used in activation calculations to determine radionuclide inventories in activated metals. For a simplified cask model, 60 Co contribution to the total external package dose rate at 30 days after shutdown varied from approximately 60% to 95%, depending on the activated metal, initial cobalt impurity concentration in the metal, and the thickness of the overpack gamma shield. Its maximum contribution to the total external package dose rate of approximately 100% was reached within the time interval of 2 to 5 years after shutdown and was maintained for up to 45 to 60 years after shutdown, depending on material, initial cobalt impurity concentration, and shield thickness. Thereafter, the 60 Co contribution to external package dose rate decreased with increasing decay time. Cobalt-60 is primarily produced by neutron reactions with the cobalt impurity in steel and Inconel. Other important radionuclides in activated metals contributing to package external dose rate are radionuclides with relatively short decay times, including 51 Cr, 59 Fe, 58 Co, and 54 Mn. These radionuclides may be represented as an equivalent 60 Co activity/source because 60 Co gamma ray emissions are bounding in terms of source strength and energy to other important radionuclides identified in the analyzed activated metals. Approaches for modeling the neutron-activated corrosion products that may be attached to activated reactor components were analyzed in this report. It was demonstrated that a surface source is more conservative than a uniform volumetric source for the treatment of neutron-activated corrosion products with respect to external package dose rates. An analysis of the maximum radionuclide loadings reported on spent resins identified the radionuclides 137 Cs, 60 Co, 134 Cs, 65 Zn, and 58 Co as the primary contributors to external package dose rate. For a resin cooled for 3.08 years, the external package dose rate was entirely produced by the reported 137 Cs and 60 Co inventory. The neutron sources from actinides found on spent resins or activated metals produced negligible dose rates and may be ignored in dose rate analyses. Effects of idealized waste material, source geometry, and spatial material/source distributions on external package dose rates were determined based on dose rate results for a simplified cask model under normal conditions of transport. Type 304 stainless steel, zirconium, and aluminum with adjusted mass densities based on a maximum content weight were analyzed for material modeling effects on external package dose rate. These materials produced identical external package dose rates within the statistical uncertainties of the dose rate estimates. Among four different source geometry configurations with homogeneous material of different mass densities, uniform volumetric source distribution, and the same source strength, the geometry configuration with lowest mass density (i.e., minimum self-shielding effect among the four cases) was most conservative. Spatial source distributions that better represent localized peak 60 Co activity values were more conservative than a uniform volumetric source distribution, assuming the same weight and total source strength per package. The increase in external dose rate caused by localized source peaks can be as much as the ratio between source peak activity density to average activity density, depending on the location of the activated metal with peak activity density. Therefore, the shielding analysis may be simplified if localized peak activities and the average activity per package can be measured/determined and documented at the time of cask loading. For simplicity, external package dose rates may be determined based on average source activity and a uniform volumetric source distribution. The dose rate results from that calculation model multiplied by the ratio of peak activity density to average activity density will produce maximum dose rate values for conservative estimates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Detachment scalings derived from 1D scrape-off-layer simulations

Fusion power plants will require detachment to mitigate sputtering and keep divertor heat fluxes at tolerable levels. Controlling detachment on these devices may require the use of real-time scrape-off-layer modeling to complement the limited set of available diagnostics. In this work, we use the configurable Hermes-3 edge modeling framework to perform time-dependent, fixed-fraction-impurity 1D detachment simulations. Although currently far from real-time, these simulations are used to investigate time-dependent effects and the minimum physics set required for control-relevant modeling. We show that these simulations reproduce the expected rollover of the target ion flux — a typical characteristic of detachment onset. We also perform scans of the input heat flux and impurity concentration and show that the steady-state results closely match the scalings predicted by the 0D time-independent Lengyel–Goedheer model. This allows us to indirectly compare to SOLPS simulations, which find a similar scaling but a lower value for the impurity concentration required for detachment for given upstream conditions. We use this result to suggest a series of improvements for the Hermes simulations, and finally show simulations demonstrating the impact of time-dependence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Eminuscent phase in frustrated magnets: a challenge to quantum spin liquids

A geometrically frustrated (GF) magnet consists of localised magnetic moments, spins, whose orientation cannot be arranged to simultaneously minimise their interaction energies. Such materials may host novel fascinating phases of matter, such as fluid-like states called quantum spin-liquids. GF magnets have, like all solid-state systems, randomly located impurities whose magnetic moments may “freeze” at low temperatures, making the system enter a spin-glass state. We analyse the available data for spin-glass transitions in GF materials and find a surprising trend: the glass-transition temperature grows with decreasing impurity concentration and reaches a finite value in the impurity-free limit at a previously unidentified, “hidden”, energy scale. We propose a scenario in which the interplay of interactions and entropy leads to a crossover in the permeability of the medium that assists glass freezing at low temperatures. This low-temperature, “eminuscent”, phase may obscure or even destroy the widely-sought spin-liquid states in rather clean systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Parameter dependencies of the experimental nitrogen concentration required for detachment on ASDEX Upgrade and JET

While current tokamak experiments are beginning to use real-time feedback control systems to manage the plasma exhaust, future tokamaks still require validation of theoretical models used to predict the threshold impurity concentration required to sufficiently reduce the power and particle fluxes to the divertor. This work exploits new spectroscopic measurements of the divertor nitrogen concentration, c n , in partially detached N 2 -seeded H-mode plasmas on ASDEX Upgrade (AUG) and JET with the ITER-Like Wall (JET-ILW) to test the parameter dependencies of the power flowing to the outer divertor, P div,outer , and the separatrix electron density, n e.sep . A least-squares regression of the AUG measurements demonstrates that the threshold c n required for detachment scales as $c_n∝P^{1.19±0.32}_{div,outer}n^{-2.77±0.36}_{e,sep}$. This scaling of n e,sep is also consistent with the measurements from JET which, at constant P div,outer , show $c_n∝n^{-2.43±0.27}_{e,sep}$. The dependencies of P div,outer and n e.sep is demonstrated over at least a factor of two change in both parameters and indicates a stronger dependence on n e.sep in comparison to the Lengyel model, which could be due to the assumption in this model that the heat flux channel width is independent of density. This first assessment of detachment scaling with impurity seeding highlights the need for further analysis of the systematic uncertainties of the measurement and more consistent scenarios from more tokamaks to investigate the machine size scaling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Integrated modelling: Coupling of surface evolution and plasma-impurity transport

During the interaction of the scrape off layer (SOL) plasma with the first wall the evolution of both wall and plasma are tightly coupled: The erosion of the first wall leads to an impurity concentration in the plasma which affects the particle and power balance in the plasma. In turn the impurities, when leaving the plasma via transport, can form deposits and mixed materials, far away from their initial source location. These deposits can be eroded, allowing the impurities to stepwise migrate through the fusion device until they end up at a location where the plasma at the wall is cold enough and no further erosion occurs. To describe these processes an integrated model of surface evolution and plasma transport of impurities is needed. The WallDYN code achieves this required coupling of processes by parameterising the output of surface evolution- and plasma impurity-migration-codes by analytical models. For a given fixed background plasma it evolves the surface composition, derives impurity flux into and from the plasma and can from this derive the impurity densities in the plasma. This paper will show the importance of including this recycling of impurities at the wall in impurity migration modelling: The 13 CH 4 seeding experiment performed in the Wendelstein 7-X Stellerator is modelled using the recent extension of the WallDYN code to 3D plasma and wall geometries. A comparison with post mortem analysis of the 13 C deposition shows both qualitative and quantitative agreement with the WallDYN calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reduction or Enhancement of Stellarator Turbulence by Impurities

A systematic study of the impact of impurities on the turbulent heat fluxes is presented for the stellarator Wendelstein 7-X (W7-X) and, for comparison, the Large Helical Device and ITER. By means of nonlinear multispecies gyrokinetic simulations, it is shown that impurities, depending on the sign of their density gradient, can significantly enhance or reduce turbulent ion heat losses. For the relevant scenario of turbulence reduction, an optimal impurity concentration that minimizes the ion heat diffusivity emerges as a universal feature. This result demonstrates the potential of impurities for controlling turbulence and accessing enhanced confinement regimes in fusion plasmas and, in particular, in W7-X. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Understanding Trace Iron and Chromium Incorporation During Gibbsite Crystallization and Effects on Mineral Dissolution

Incorporation of pollutants, e.g., heavy metals, or critical elements, e.g., lithium, as impurities in mineral phases can significantly affect their mobility or sequestration in the environment. Even when present at low concentrations, impurities can alter the solubility and reactivity of the host mineral. Here, in this study, we investigate the incorporation of trace amounts of iron (Fe 3+ ) and chromium (Cr 3+ ) during the crystal growth of the aluminum (Al 3+ ) hydroxide, gibbsite, a major component of bauxite ores, an important soil mineral, and a dominant mineral phase in stored radioactive wastes. Using a comprehensive suite of analytical techniques, we show that both Cr 3+ and Fe 3+ can be incorporated into the gibbsite lattice during coprecipitation by replacing Al 3+ in octahedral sites. These small amounts are consistent with limited to no structural isomorphism shared between Al 3+ and Cr 3+ /Fe 3+ hydroxide precipitates, nor room temperature miscibility of their isostructural M 2 O 3 oxide forms, in contrast with oxyhydroxide forms where Al 3+ and Fe 3+ share similar structural topologies. Despite the limited uptake of Cr 3+ /Fe 3+ , we show that these impurities have significant implications for gibbsite dissolution behavior. The limited uptake of Cr 3+ /Fe 3+ (e.g. 0.43% Cr 3+ and 0.4% Fe 3+ ), we show that these impurities have significant implications for gibbsite dissolution behavior and subsequent reactivity in complex environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering

The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional scattering mechanisms such as, for example, impurity and grain-boundary scattering. Here, in this paper, we investigate the effect of ionized-impurity scattering on the carrier mobility. We model the analytical impurity potential parameterized from first principles by a collection of randomly distributed Coulomb scattering centers, and we include this relaxation channel into the ab initio Boltzmann transport equation, as implemented in the EPW code. We demonstrate this methodology by considering silicon, silicon carbide, and gallium phosphide, for which detailed experimental data are available. Our calculations agree well with experiments over a broad range of temperatures and impurity concentrations. For each compound investigated here, we compare the relative importance of electron-phonon scattering and ionized-impurity scattering, and we critically assess the reliability of Matthiessen's rule. We also show that an accurate description of dielectric screening and carrier effective masses can improve quantitative agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗