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At least 163 records · Page 9

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DOE OSTI2025

Be₂C as a neutron moderator for molten salt reactors: A first-principles study of structural, electronic, and defect properties

Beryllium carbide (Be 2 C), valued for its high neutron moderation efficiency and low absorption cross section, is a promising high-temperature neutron moderator for molten salt reactors. Its practical adoption, however, demands significant technological maturation, requiring comprehensive theoretical and experimental studies of its response to different conditions, including high temperature and irradiation. Here, we report initial results on the fundamental properties and radiation-induced defects of Be 2 C, focusing on antisites, vacancies, interstitial atoms, and Frenkel pairs in the Be and C sublattices. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we calculate the defects formation and binding energies, evaluating their dependence on the supercell size, charge states, and chemical environment. In general, carbon defects exhibit higher formation energies, greater sensitivity to cell size, and stronger impacts on the density of states compared to beryllium defects, with charged state the effects being more pronounced. Static DFT reveals multiple metastable interstitial configurations, while AIMD identifies ground states as C-C <100> dumbbells and octahedral Be interstitials. In conclusion, the diversity of metastable configurations and defect states complicates the diffusion mechanisms, requiring further molecular dynamics analysis to elucidate the mechanisms and rates of radiation-induced atomic transport, as well as the structural stability of Be2C.

Ab initio modeling↗

DOE OSTI2026

Point defects and impurities in fluorite PuO 2

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, in this study, we use hybrid density-functional theory calculations to evaluate the electronic structure and defect chemistry of PuO 2 , the most stable of the native oxide phases, including both native and extrinsic defects. We find that oxygen vacancies (𝑉 O ) form readily in PuO 2 , as do polarons. Electron polarons (𝜂 − ) are the lowest-energy acceptor species in PuO 2 , while the charge compensating donor species will shift from 𝑉 O under O-poor conditions to hole polarons (𝜂 + ) under O-rich conditions. Nitrogen and fluorine can substitute readily for oxygen atoms under O-poor conditions, while fluorine can also incorporate in an interstitial configuration (F$^−_i$) under more O-rich conditions. Carbon and chlorine incorporation in PuO 2 will be very limited. We also evaluate the kinetic barriers for oxygen-related defects, which we find to diffuse readily when present. Our results provide valuable insights into the critical role and variable chemistry of point defects and impurities in PuO 2 , which in turn have important implications for the safe storage of the underlying metal layer. In short, exposure of freshly prepared plutonium to reactive nitrogen- and fluorine-containing contaminants should be avoided, while carbon- or chlorine-containing contaminants are less likely to incorporate readily into the oxide.

Materials science↗

DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Heavily Tungsten–Doped Sodium Thioantimonate Solid–State Electrolytes with Exceptionally Low Activation Energy for Ionic Diffusion

A strategy for modifying the structure of solid-state electrolytes (SSEs) to reduce the cation diffusion activation energy is presented. Two heavily W-doped sodium thioantimonate SSEs, Na 2.895 W 0.3 Sb 0.7 S 4 and Na 2.7 W 0.3 Sb 0.7 S 4 are designed, both exhibiting exceptionally low activation energy and enhanced room temperature (RT) ionic conductivity; 0.09 eV, 24.2 mS/cm and 0.12 eV, 14.5 mS/cm. At –15 °C the Na 2.895 W 0.3 Sb 0.7 S 4 displays a total ionic conductivity of 5.5 mS/cm. Here, the 30 % W content goes far beyond the 10–12 % reported in the prior studies, and results in novel pseudo-cubic or orthorhombic structures. Calculations reveal that these properties result from a combination of multiple diffusion mechanisms, including vacancy defects, strongly correlated modes and excessive Na-ions. An all-solid-state battery (ASSB) using Na 2.895 W 0.3 Sb 0.7 S 4 as the primary SSE and a sodium sulfide (Na 2 S) cathode achieves a reversible capacity of 400 mAh g –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Heavily Tungsten-Doped Sodium Thioantimonate Solid-State Electrolytes with Exceptionally Low Activation Energy for Ionic Diffusion

A strategy for modifying the structure of solid-state electrolytes (SSEs) to reduce the cation diffusion activation energy is presented. Two heavily W-doped sodium thioantimonate SSEs, Na 2.895 W 0.3 Sb 0.7 S 4 and Na 2.7 W 0.3 Sb 0.7 S 4 are designed, both exhibiting exceptionally low activation energy and enhanced room temperature (RT) ionic conductivity; 0.09 eV, 24.2 mS/cm and 0.12 eV, 14.5 mS/cm. At –15 °C the Na 2.895 W 0.3 Sb 0.7 S 4 displays a total ionic conductivity of 5.5 mS/cm. The 30 % W content goes far beyond the 10–12 % reported in the prior studies, and results in novel pseudo-cubic or orthorhombic structures. Here, calculations reveal that these properties result from a combination of multiple diffusion mechanisms, including vacancy defects, strongly correlated modes and excessive Na-ions. An all-solid-state battery (ASSB) using Na 2.895 W 0.3 Sb 0.7 S 4 as the primary SSE and a sodium sulfide (Na 2 S) cathode achieves a reversible capacity of 400 mAh g –1 .

sodium metal battery (SMB)↗

DOE OSTI2020

In situ microstructural evolution in face-centered and body-centered cubic complex concentrated solid-solution alloys under heavy ion irradiation

This study characterizes the microstructural evolution of single-phase complex concentrated solid-solution alloy (CSA) compositions under heavy ion irradiation with the goal of evaluating mechanisms for CSA radiation tolerance in advanced fission systems. Three such alloys, Cr 18 Fe 27 Mn 27 Ni 28 , Cr 15 Fe 35 Mn 15 Ni 35 , and equimolar NbTaTiV, along with reference materials (pure Ni and E90 for the Cr-FeMnNi family and pure V for NbTaTiV) were irradiated at 50 K and 773 K with 1 MeV Kr ++ ions to various levels of displacements per atom (dpa) using in-situ transmission electron microscopy. Cryogenic irradiation resulted in small defect clusters and faulted dislocation loops as large as 12 nm in face-centered cubic (FCC) CSAs. With thermal diffusion suppressed at cryogenic temperatures, defect densities were lower in all CSAs than in their less compositionally complex reference materials indicating that point defect production is reduced during the displacement cascade stage. High temperature irradiation of the two FCC CSA resulted in the formation of interstitial dislocation loops which by 2 dpa grew to an average size of 27 nm in Cr 18 Fe 27 Mn 27 Ni 28 and 10 nm in Cr 15 Fe 35 Mn 15 Ni 35 . This difference in loop growth kinetics was attributed to the difference in Mn-content due to its effect on the nucleation rate by increasing vacancy mobility or reducing the stacking-fault energy.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Response of 11 B enriched ZrB 2 ultra-high temperature ceramic to neutron irradiation at elevated temperatures

ZrB 2 , an ultra-high temperature ceramic (UHTC) is being considered for use in fusion reactor first-wall structures, yet its response to irradiation remains poorly understood. This study employed scanning/transmission electron microscopy (S/TEM), synchrotron X-ray diffraction (XRD), finite element calculations, and thermal property measurements to thoroughly investigate the neutron-irradiation effects on 11 B-enriched ZrB 2 . Neutron irradiations were conducted at 220 °C and 620 °C, with a neutron fluence of 2.2 × 10 25 neutron/m 2 (energy > 0.1 MeV), resulting in 3.9 dpa and 4200 appm He. The study revealed the unusual prevalence of prism loops and a > c anisotropic lattice swelling, likely linked to the low c/a ratio of ZrB 2 , leading to grain boundary microcracking. Reducing the grain sizes was effective in reducing intergranular cracking and macroscopic swelling. The observation of cavities in ZrB 2 irradiated at 620 °C, as opposed to 220 °C, prompts questions about the temperature at which vacancies in ZrB 2 become mobile, and the role of neutron absorption by 10 B in elevating irradiation temperatures. Isotopic enrichment in 11 B proves to be a viable strategy for mitigating helium production in transition-metal diborides, which is a critical consideration for nuclear applications. Irradiation-induced defects reduce the thermal diffusivity and conductivity of ZrB 2 by a factor of 4–9, which has important implications for its role as a plasma-facing material in fusion reactors that drive high heat fluxes through first-wall materials. Here, this comprehensive study lays the foundation for understanding ZrB 2 behavior under neutron irradiation and highlights important phenomena to consider for various material applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Effects of temperature and dose rate on ion-irradiated γ-LiAlO 2 pellets

Defect accumulation and microstructural evolution during ion irradiation at elevated temperatures are governed by competing processes of defect production, driven by the dose rate, and defect recovery, controlled by diffusion, interaction, and annihilation. Here, this study investigates the effects of irradiation temperature and the dose rate on microstructural evolution, deuterium retention, and lithium volatilization in γ-LiAlO 2 pellets subjected to sequential He + and D + ion irradiation. Experiments were performed to a total fluence of 3 × 10 17 (He + + D + )/cm 2 at 623, 673, 723, and 773 K with an average He + dose rate of 7.7 × 10 −4 dpa/s, and to 2 × 10 17 (He + + D + )/cm 2 at 773 K with dose rates of 6.8 × 10 −5 , 2.9 × 10 −4 , and 7.3 × 10 −4 dpa/s. At 623 K, the microstructure was dominated by cavities and fractures with no observable precipitate formation, while small precipitates emerged at 673 K. Increasing the irradiation temperature to 723–773 K promoted the formation of larger, faceted LiAl 5 O 8 precipitates, and surface amorphization, accompanied by pronounced lithium depletion and H–D isotopic exchange. At 773 K, medium and high dose rates produced an amorphized surface layer over a crystalline subsurface containing LiAl 5 O 8 precipitates and blisters at the crystalline–amorphous interface, whereas low-dose-rate irradiation preserved surface crystallinity with cavities distributed in the matrix, around precipitates, and along grain boundaries. Precipitate morphology was anisotropic with limited size dependence on the dose rate. These results elucidate the coupled effects of temperature and the dose rate and demonstrate that sequential He + and D 2 + irradiation at 773 K reproduces key microstructural features and H isotope behavior observed in neutron-irradiated γ-LiAlO 2 at 573 K.

dose rate effects↗

NASA NTRS1979

Study of the Effects of Impurities on the Properties of Silicon Materials and Performance of Silicon Solar Cell

Numerical solutions were obtained from the exact one dimensional transmission line circuit model to study the following effects on the terrestrial performance of silicon solar cells: interband Auger recombination; surface recombination at the contact interfaces; enhanced metallic impurity solubility; diffusion profiles; and defect-impurity recombination centers. Thermal recombination parameters of titanium impurity in silicon were estimated from recent experimental data. Based on those parameters, computer model calculations showed that titanium concentration must be kept below 6x10 to the 12th power Ti/cu cm in order to achieve 16% AM1 efficiency in a silicon solar cell of 250 micrometers thick and 1.5 ohm-cm resistivity.

Sah, C. T.↗

NASA NTRS1980

Radiation damage in lithium-counterdoped N/P silicon solar cells

The radiation resistance and low-temperature annealing properties of lithium-counterdoped n(+)-p silicon solar cells are investigated. Cells fabricated from float zone and Czochralski grown silicon were irradiated with 1 MeV electrons and their performance compared to that of 0.35 ohm-cm control cells. The float zone cells demonstrated superior radiation resistance compared to the control cells, while no improvement was noted for the Czochralski grown cells. Annealing kinetics were found to lie between first and second order for relatively short times, and the most likely annealing mechanism was found to be the diffusion of lithium to defects with the subsequent neutralization of defects by combination with lithium. Cells with zero lithium gradients exhibited the best radiation resistance.

Hermann, A. M.↗

NASA NTRS1984

Diffused junction p(+)-n solar cells in bulk GaAs. I Fabrication and cell performance

This paper describes the fabrication of solar cells made by a simple open tube p(+)-diffusion into bulk n-GaAs. In addition, cell performance is provided as an indicator of the quality of bulk GaAs for this application. Initial results using this technique (12.2 percent efficiency at AM1 for 0.5 sq cm cells) are promising, and indicate directions for materials improvement. It is shown that the introduction of the diffusant (zinc) with point defects significantly affects the material properties and results in an increase in current capability.

Bhat, I.↗

NASA NTRS1989

Characterization of Si/CoSi2/Si(111) heterostructures using Auger plasmon losses

The Si/CoSi2/Si heterostructures prepared by codeposition and solid-phase epitaxy on Si(111) substrates were characterized using Auger plasmon data as a measure of Si overlayer thickness. The method of calibration is described, and the results of two studies, including a study of islanding in Si/CoSi2/Si and a study of diffusion in CoSi2/Si are presented, illustrating the utility of the Auger plasmon loss technique. It is shown that, most likely, the diffusion proceeds through residual defects in the CoSi2.

Schowengerdt, F. D.↗

DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Origin of reverse annealing in radiation-damaged silicon solar cells

The paper employs relative defect concentrations, energy levels, capture cross sections, and minority carrier diffusion lengths in order to identify the defect responsible for the reverse annealing observed in a radiation damaged n(+)/p silicon solar cell. It is reported that the responsible defect, with the energy level at +0.30 eV, has been tentatively identified as boron-oxygen-vacancy complex. In conclusion, it is shown that removal of this defect could result in significant cell recovery when annealing at temperatures well below the currently required 400 C.

Weinberg, I.↗

DOE OSTI2021

Improvement of Front-Junction GaInP by Point-Defect Injection and Annealing

Traditional front junction GaInP solar cells are radiation tolerant and can have good diffusion length, but have limited voltage and thus efficiency. Here, we investigate the impact of annealing on GaInP device performance. First, Zn-doped GaInP/AlGaInP double heterojunction structures are studied in order to investigate the impact of annealing in a simple structure. While standard anneals lower diffusion length and lifetime, annealing after injecting point-defects improves material quality, presumably by eliminating sources of non-radiative recombination. Atomic ordering is reduced by the anneal, which raises the device bandgap and requires consideration. These results can be used to improve front junction device performance while controlling the bandgap. Then, GaInP front-junction devices are created using anneals with and without point-defect injection. Voc and EQE trends follow the diffusion length and lifetime trends from the DH structures. Baseline devices have Woc of 0.484 V, raising to 0.504 V after a high temperature anneal. However, injecting point defects prior to the anneal results in a front junction device with Woc of 0.405 V and a diffusion length greater than 8 micrometers. Optimized front-junction GaInP devices with an ARC have ~20% efficiency without a rear reflector.

anneal↗

DOE OSTI2021

Improvement of Front-Junction GaInP by Point-Defect Injection and Annealing: Preprint

anneal↗

DOE OSTI2021

Understanding copper diffusion in CuInSe 2 with first-principles based atomistic and continuum models

We investigate the diffusion of copper in CuInSe 2 using thermodynamic and kinetic models based on density functional theory calculations, attempting to reconcile large differences in reported experimental diffusivities. We find that observations of rapid chemical diffusion can be explained by large thermodynamic factors, which we calculate using a compositionally constrained model of intrinsic point defect formation. We further characterize how copper diffusion coefficients depend on material synthesis conditions and exhibit their variation across the CuInSe 2 secondary phase diagram. In doing so, we identify stable off-stoichiometries that are dominated by either vacancy- or interstitial-mediated diffusion mechanisms. These results are employed in the development of a continuum reaction–diffusion model, which we use to simulate experimental depth profiles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Density functional theory calculations of the thermodynamic and kinetic properties of point defects in β -U

Density functional theory (DFT) calculations of the thermodynamic and kinetic properties of point defects in the β phase of uranium are reported. Defect energies and entropies were calculated using 2 x 2 x 2 supercells and the Generalized Gradient Approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation potential. Due to computational cost, calculations of the vibrational properties governing entropies were performed by only displacing atoms within (roughly) the 3rd or 4th nearest neighbor shell of the defect, which implicitly assumes that atoms beyond this distance are unaffected by the defect. Migration barriers were estimated by nudged elastic band (NEB) calculations. The low symmetry of the β-U phase (the unit cell is tetragonal and contains 30 atoms) results in many point defect configurations and even more migration pathways. A connectivity map, starting from the most stable point defects, was developed in order to identify the rate-limiting step controlling the net diffusion rate in each crystallographic direction. The uranium self-diffusivity tensor was calculated by combining the defect formation energies, entropies, migration barriers and attempt frequencies. The fastest diffusion rate was determined to be a vacancy mechanism in the z crystallographic direction. The predicted uranium self-diffusivity for this mechanism agrees well with available experimental data. Finally, the diffusion mechanisms and rates identified in this study will inform fuel performance models of swelling and gas evolution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗