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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Correlated Hofstadter spectrum and flavour phase diagram in magic-angle twisted bilayer graphene

In magic-angle twisted bilayer graphene, the moiré superlattice potential gives rise to narrow electronic bands that support a multitude of many-body quantum phases. Further richness arises in the presence of a perpendicular magnetic field, where the interplay between moiré and magnetic length scales leads to fractal Hofstadter subbands. In this strongly correlated Hofstadter platform, multiple experiments have identified gapped topological and correlated states, but little is known about the phase transitions between them in the intervening compressible regimes. Here we simultaneously unveil sequences of broken-symmetry Chern insulators and resolve sharp phase transitions between competing states with different topological quantum numbers and different occupations of the spin-valley flavour. Our measurements determine the energy spectrum of interacting Hofstadter subbands in magic-angle twisted bilayer graphene and map out the phase diagram of flavour occupancy. In addition, we observe full lifting of the degeneracy of the zeroth Landau levels together with level crossings, indicating moiré valley splitting. We propose a unified flavour polarization mechanism to understand the intricate interplay of topology, interactions and symmetry breaking as a function of density and applied magnetic field in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

Predicting materials properties of nuclear fuel compounds is a challenging task in materials science. Their thermodynamical behaviors around and above the operational temperature are essential for the design of nuclear reactors. However, they are not easy to measure, because the target temperature range is too high to perform various standard experiments safely and accurately. Moreover, theoretical methods such as first-principles calculations also suffer from the computational limitations in calculating thermodynamical properties due to their high calculation-costs and complicated electronic structures stemming from f-orbital occupations of valence electrons in actinide elements. Here, we demonstrate, for the first time, machine-learning molecular-dynamics to theoretically explore high-temperature thermodynamical properties of a nuclear fuel material, thorium dioxide. The target compound satisfies first-principles calculation accuracy because f-electron occupation coincidentally diminishes and the scheme meets sampling sufficiency because it works at the computational cost of classical molecular-dynamics levels. We prepare a set of training data using first-principles molecular dynamics with small number of atoms, which cannot directly evaluate thermodynamical properties but captures essential atomistic dynamics at the high temperature range. Then, we construct a machine-learning molecular-dynamics potential and carry out large-scale molecular-dynamics calculations. Consequently, we successfully access two kinds of thermodynamic phase transitions, namely the melting and the anomalous λ transition induced by large diffusions of oxygen atoms. Furthermore, we quantitatively reproduce various experimental data in the best agreement manner by selecting a density functional scheme known as SCAN. Our results suggest that the present scale-up simulation-scheme using machine-learning techniques opens up a new pathway on theoretical studies of not only nuclear fuel compounds, but also a variety of similar materials that contain both heavy and light elements, like thorium dioxide.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

LandScan mosaic enables high-resolution gridded population estimates with explicit uncertainty

Gridded population datasets represent high-resolution distributions of human occupancy, enabling informed decision-making across a broad range of fields. These data products are valuable for assessing environmental risk, urban development, disaster preparedness and resource allocation—areas where accurate population estimates directly enhance policy effectiveness and optimize resource distribution. Despite the importance of gridded population datasets, traditional population modeling approaches often overlook inherent uncertainties in the estimation process. This limitation can create a false sense of certainty in population estimates, potentially leading to flawed decisions by those who rely on the data. To address this methodological gap, we introduce a probabilistic machine learning modeling framework, LandScan Mosaic, that explicitly incorporates uncertainty into the population modeling process. Our approach systematically quantifies uncertainty in three key modeling parameters of the LandScan HD gridded population dataset: building use types, floor counts, and occupancy rates. By employing Monte Carlo simulations, we propagate these uncertainties through the modeling process, yielding probability distributions of population counts in place of deterministic point estimates. We demonstrate the practical application of this framework in Iloilo City, Philippines, using structured decision-making techniques and our probabilistic estimates to identify and prioritize areas most affected by projected flooding, supporting targeted interventions that address both economic and social risks. In doing so, we propose a population-specific approach for incorporating confidence into structured decision making processes. Through a comparative analysis with conventional deterministic approaches and point estimate approaches, including LandScan HD and WorldPop, we evaluate how the incorporation of machine learning and uncertainty influences decision rankings. This research advances population distribution modeling by offering a robust, quantitative approach that explicitly accounts for uncertainty in the underlying data, along with guidance for how users can apply uncertainty in their decision-making.

Environmental sciences↗
DOE OSTI2025

Efficient and assured reinforcement learning-based building HVAC control with heterogeneous expert-guided training

Abstract Building heating, ventilation, and air conditioning (HVAC) systems account for nearly half of building energy consumption and $$20\%$$ of total energy consumption in the US. Their operation is also crucial for ensuring the physical and mental health of building occupants. Compared with traditional model-based HVAC control methods, the recent model-free deep reinforcement learning (DRL) based methods have shown good performance while do not require the development of detailed and costly physical models. However, these model-free DRL approaches often suffer from long training time to reach a good performance, which is a major obstacle for their practical deployment. In this work, we present a systematic approach to accelerate online reinforcement learning for HVAC control by taking full advantage of the knowledge from domain experts in various forms . Specifically, the algorithm stages include learning expert functions from existing abstract physical models and from historical data via offline reinforcement learning, integrating the expert functions with rule-based guidelines, conducting training guided by the integrated expert function and performing policy initialization from distilled expert function. Moreover, to ensure that the learned DRL-based HVAC controller can effectively keep room temperature within the comfortable range for occupants, we design a runtime shielding framework to reduce the temperature violation rate and incorporate the learned controller into it. Experimental results demonstrate up to 8.8 X speedup in DRL training from our approach over previous methods, with low temperature violation rate.

Xu, Shichao↗
DOE OSTI2015

Band structure engineering and thermoelectric properties of charge-compensated filled skutterudites

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co 4 Sb 12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Gd 3 Ni 2 and Gd 3 Co x Ni 2-x : magnetism and unexpected Co/Ni crystallographic ordering

The crystal structure, composition and physical properties of Gd 3 Ni 2 , which was earlier reported to exist in the Gd–Ni system without any details of its structure and properties, have been determined. This rare earth binary compound is a high-temperature phase: it forms via a peritectic reaction at 988 K (715 °C) and decomposes below ≈923 K (650 °C). The compound can be retained at room temperature as a metastable phase by quenching after high temperature annealing. Gd 3 Ni 2 crystallizes in the monoclinic Dy 3 Ni 2 structure type [mS20, C2/m (No. 12), Z = 4; with lattice parameters a = 13.418(3) Å, b = 3.720(1) Å, c = 9.640(2) Å, β = 106.250(3)°]. Ni can be substituted by Co up to 50% (i.e. up to and including Gd 3 CoNi) with no change in the structural prototype; the substitution of Co for Ni stabilizes the R 3 Co x Ni 2-x phases down to room temperature. The crystal structure, magnetic properties and magnetocaloric effect (MCE) have been investigated for both Gd 3 Ni 2 and the related Gd 3 Co x Ni 2-x solid solution alloys (0 ≤ x ≤ 1). The crystal structure of the Gd 3 CoNi is a ternary ordered derivative of the monoclinic Dy 3 Ni 2 -type, where Co fully occupies only one of the two 4i Wyckoff sites available for the transition metal. To the best of our knowledge, this is the first example of an intermetallic phase showing ordered site occupations by the chemically quite similar elements Co and Ni. All compounds show long range ferromagnetic ordering, with T C progressively increasing from 147 K (for Gd 3 Ni 2 ) to 176 K (for Gd 3 CoNi) as a cubic function of the Co content. Evidence of Co contributing to the magnetic interactions in these compounds has been found. First-principles total energy calculations predicted the ordered occupation of Co and Ni at the crystallographic sites of Gd3CoNi, which was later confirmed by single crystal X-ray diffraction. The increased conduction electronic state (3d) exchange splitting at the Fermi level supports the experimentally observed enhanced Curie temperature in Gd 3 CoNi compared to Gd 3 Ni 2 .

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

A conformational equilibrium in the nitrogenase MoFe protein with an α-V70I amino acid substitution illuminates the mechanism of H 2 formation

Study of α-V70I-substituted nitrogenase MoFe protein identified Fe6 of FeMo-cofactor (Fe 7 S 9 MoC-homocitrate) as a critical N 2 binding/reduction site. Freeze-trapping this enzyme during Ar turnover captured the key catalytic intermediate in high occupancy, denoted E 4 (4H), which has accumulated 4[e — /H + ] as two bridging hydrides, Fe2–H–Fe6 and Fe3–H–Fe7, and protons bound to two sulfurs. E 4 (4H) is poised to bind/reduce N 2 as driven by mechanistically-coupled H 2 reductive-elimination of the hydrides. This process must compete with ongoing hydride protonation (HP), which releases H 2 as the enzyme relaxes to state E 2 (2H), containing 2[e — /H + ] as a hydride and sulfur-bound proton; accumulation of E 4 (4H) in α-V70I is enhanced by HP suppression. EPR and 95 Mo ENDOR spectroscopies now show that resting-state α-V70I enzyme exists in two conformational states, both in solution and as crystallized, one with wild type (WT)-like FeMo-co and one with perturbed FeMo-co. These reflect two conformations of the Ile residue, as visualized in a reanalysis of the X-ray diffraction data of α-V70I and confirmed by computations. EPR measurements show delivery of 2[e — /H + ] to the E 0 state of the WT MoFe protein and to both α-V70I conformations generating E 2 (2H) that contains the Fe3–H–Fe7 bridging hydride; accumulation of another 2[e — /H + ] generates E 4 (4H) with Fe2–H–Fe6 as the second hydride. E 4 (4H) in WT enzyme and a minority α-V70I E 4 (4H) conformation as visualized by QM/MM computations relax to resting-state through two HP steps that reverse the formation process: HP of Fe2–H–Fe6 followed by slower HP of Fe3–H–Fe7, which leads to transient accumulation of E 2 (2H) containing Fe3–H–Fe7. In the dominant α-V70I E 4 (4H) conformation, HP of Fe2–H–Fe6 is passively suppressed by the positioning of the Ile sidechain; slow HP of Fe3–H–Fe7 occurs first and the resulting E 2 (2H) contains Fe2–H–Fe6. Importantly, it is this HP suppression in E 4 (4H) that enables α-V70I MoFe to accumulate E 4 (4H) in high occupancy. In addition, HP suppression in α-V70I E 4 (4H) kinetically unmasks hydride reductive-elimination without N 2 -binding, a process that is precluded in WT enzyme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Long-range interactions and the sign of natural amplitudes in two-electron systems

In singlet two-electron systems, the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work, we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as function of a parameter in the Hamiltonian and use this feature to show that these amplitudes never become zero, except for special interactions in which infinitely many of them can become zero simultaneously when changing the interaction strength. This mechanism of avoided crossings provides an alternative argument for the non-vanishing of the natural occupation numbers in Coulomb systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Effective interface state effects in hydrogenated amorphous-crystalline silicon heterostructures using ultraviolet laser photocarrier radiometry

Ultraviolet photocarrier radiometry (UV-PCR) was used for the characterization of thin-film (nanolayer) intrinsic hydrogenated amorphous silicon (i-a-Si:H) on c-Si. The small absorption depth (approximately 10 nm at 355 nm laser excitation) leads to strong influence of the nanolayer parameters on the propagation and recombination of the photocarrier density wave (CDW) within the layer and the substrate. A theoretical PCR model including the presence of effective interface carrier traps was developed and used to evaluate the transport parameters of the substrate c-Si as well as those of the i-a-Si:H nanolayer. Unlike conventional optoelectronic characterization methods such as photoconductance, photovoltage, and photoluminescence, UV-PCR can be applied to more complete quantitative characterization of a-Si:H/c-Si heterojunction solar cells, including transport properties and defect structures. The quantitative results elucidate the strong effect of a front-surface passivating nanolayer on the transport properties of the entire structure as the result of effective a-Si:H/c-Si interface trap neutralization through occupation. A further dramatic improvement of those properties with the addition of a back-surface passivating nanolayer is observed and interpreted as the result of the interaction of the increased excess bulk CDW with, and more complete occupation and neutralization of, effective front interface traps.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The effect of classical and quantum dynamics on vibrational frequency shifts of H{sub 2} in clathrate hydrates

Vibrational frequency shifts of H{sub 2} in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H{sub 2} in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H{sub 2} in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H{sub 2} vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H{sub 2} in the 5{sup 12} cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5{sup 12} cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5{sup 12}6{sup 4} cages for which higher occupation numbers than one H{sub 2} per cage are likely.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Al insertion and additive effects on the thermoelectric properties of yttrium boride

The aluminoboride Y{sub x}Al{sub y}B{sub 14} (x ∼ 0.57, 0.41 ≤ y ≤ 0.63) has been found to show striking p-n control of the thermoelectric properties through variations of the y occupancy of the Al site. The effect of Al was investigated in further extremes. Polycrystalline samples of Al-free Y{sub x}B{sub 14}(x ∼ 0.55; “YB{sub 25}”) were successfully synthesized in sufficient amounts for bulk spark plasma sintering (SPS) samples and their thermoelectric properties were investigated. Y{sub 0.56}Al{sub 0.57}B{sub 14} was also prepared in comparison, and further Al was added to the samples through SPS treatment. We observed that Y{sub 0.55}B{sub 14} exhibits large positive Seebeck coefficients, ∼1000 μV K{sup −1}, around room temperature and the absolute value of the Seebeck coefficient largely decreases with increase of temperature while that of Y{sub 0.56}Al{sub 0.57}B{sub 14} is proportional to T{sup −1/2}, indicating a strong effect of Al on the electronic structure around the Fermi level. Y{sub 0.55}B{sub 14} was found to be strongly disordered with a relatively low thermal conductivity and short localization length of 0.65 Å which is close to that previously determined for the disordered and thermally glass-like compound YB{sub 66}. Occupancy of Al could not be increased further for the Al-rich sample, although Al was discovered to act as a sintering aid to enhance density and ZT could be significantly improved by 50%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Cation distribution in Ni{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} using X-ray absorption spectroscopy

Spinel ferrite samples of Ni{sub 1−x}Zn{sub x}Fe{sub 2}O{sub 4} (for x=0.2, 0.4, 0.5, 0.6 and 0.8) nanoparticles prepared by a novel chemical synthesis method have been characterized by X-ray Absorption Spectroscopy (XAS) technique to investigate the distribution of cations in the unit cell. XANES region clearly shows that as Ni concentration increases, the pre-edge feature, which is a characteristic of tetrahedral coordination of Fe, is enhanced. A quantitative determination of the relative occupancy of iron cation in the octahedral and tetrahedral sites of the spinel structure was obtained from EXAFS data analysis. It has been found that as atomic fraction of Ni is increased from 0.2 to 0.8, Fe occupancy at tetrahedral to octahedral sites is increased from 13:87 and to 39:61.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Theory of suppressing avalanche process of carrier in short pulse laser irradiated dielectrics

A theory for controlling avalanche process of carrier during short pulse laser irradiation is proposed. We show that avalanche process of conduction band electrons (CBEs) is determined by the occupation number of phonons in dielectrics. The theory provides a way to suppress avalanche process and a direct judgment for the contribution of avalanche process and photon ionization process to the generation of CBEs. The obtained temperature dependent rate equation shows that the laser induced damage threshold of dielectrics, e.g., fused silica, increase nonlinearly with the decreases of temperature. Present theory predicts a new approach to improve the laser induced damage threshold of dielectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On energetic prerequisites of attracting electrons

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations show that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Hydrogenation of GaSb/GaAs quantum rings

We present the results of photoluminescence measurements on hydrogenated type-II GaSb/GaAs quantum dot/ring (QD/QR) samples at temperatures ranging from 4.2 K to 400 K. Hydrogenation is found to suppress optically induced charge depletion (associated with the presence of carbon acceptors in this system). A redshift of the QD\QR emission energy of a few tens of meV is observed at temperatures ≥300 K, consistent with a reduction in average occupancy by ∼1 hole. These effects are accompanied by a reduction in PL intensity post-hydrogenation. We conclude that although hydrogenation may have neutralized the carbon acceptors, multiple hole occupancy of type-II GaSb/GaAs QD/QRs is very likely a precondition for intense emission, which would make extending the wavelength significantly beyond 1300 nm at room temperature difficult.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Crystallographic changes in lead zirconate titanate due to neutron irradiation

Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method) is used to quantify the type and extent of structural changes in PbZr 0 .5 Ti 0 .5 O 3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 10 15 neutrons/cm 2 . The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Identification of the interstitial Mn site in ferromagnetic (Ga,Mn)As

We determined the lattice location of Mn in ferromagnetic (Ga,Mn)As using the electron emission channeling technique. We show that interstitial Mn occupies the tetrahedral site with As nearest neighbors (T{sub As}) both before and after thermal annealing at 200 °C, whereas the occupancy of the tetrahedral site with Ga nearest neighbors (T{sub Ga}) is negligible. T{sub As} is therefore the energetically favorable site for interstitial Mn in isolated form as well as when forming complexes with substitutional Mn. These results shed new light on the long standing controversy regarding T{sub As} versus T{sub Ga} occupancy of interstitial Mn in (Ga,Mn)As.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partial least square method for modelling ergonomic risks factors on express bus accidents in the east coast of peninsular west Malaysia

Public, stake holders and authorities in Malaysian government show great concern towards high numbers of passenger’s injuries and passengers fatalities in express bus accident. This paper studies the underlying factors involved in determining ergonomics risk factors towards human error as the reasons in express bus accidents in order to develop an integrated analytical framework. Reliable information about drivers towards bus accident should lead to the design of strategies intended to make the public feel safe in public transport services. In addition there is an analysis of ergonomics risk factors to determine highly ergonomic risk factors which led to accidents. The research was performed in east coast of peninsular Malaysia using variance-based structural equation modeling namely the Partial Least Squares (PLS) regression techniques. A questionnaire survey was carried out at random among 65 express bus drivers operating from the city of Kuantan in Pahang and among 49 express bus drivers operating from the city of Kuala Terengganu in Terengganu to all towns in the east coast of peninsular west Malaysia. The ergonomic risks factors questionnaire is based on demographic information, occupational information, organizational safety climate, ergonomic workplace, physiological factors, stress at workplace, physical fatigue and near miss accidents. The correlation and significant values between latent constructs (near miss accident) were analyzed using SEM SmartPLS, 3M. The finding shows that the correlated ergonomic risks factors (occupational information, t=2.04, stress at workplace, t = 2.81, physiological factor, t=2.08) are significant to physical fatigue and as the mediator to near miss accident at t = 2.14 at p<0.05and T-statistics, t>1.96. The results shows that the effects of physical fatigue due to ergonomic risks factors influence the human error as the reasons in express bus accidents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗