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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

X-ray imaging of liquid-liquid Mg cavitation

The coupling of dynamic loading platforms with synchrotron light sources have enabled experiments examining void formation in optically opaque materials. Much like spallation in a solid, cavitation occurs when rarefaction waves collide within a liquid. The resulting deformation leads to a complex flow field with numerous voids. It has been suggested that compaction of such a structure may be a significant source of ejecta (i.e. shallow bubble collapse). Experiments imaging supported and unsupported shocks interacting with a free surface in shock melted Mg with synchrotron radiation are presented. Here, the results are used to examine the structure of a cavitation plane that forms in the unsupported case and provide an estimate of the porosity within this region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Design Study for Bio-Oil Production from Biomass Using a Dual Fluidized-Bed Reactor

To evaluate the re-design and reconfiguration of a dual-fluidized bed (DFB) gasification system into a recirculating pyrolysis reactor, Computation Fluid Dynamic (CFD) simulations of the system were conducted. The Barracuda Virtual Reactor® computational particle fluid dynamic code was used to perform simulations of the pyrolysis process. Modeling of the chemical reaction kinetics for both gas phase and solid particle phase were included. The recirculating pyrolysis reactor shown in Fig. 1a is based on a bubbling-bed biomass pyrolyzer and a riser combustor to convert the remaining char. The operational differences in the re-configuration of the DFB gasification system into a recirculating pyrolysis system for the production of bio-oil are (1) replacement of a low-surface area inert bed material with a high-surface-area bed material that has acidic properties to provide catalytic activity for the production of bio-oil with reduced oxygen content, (2) lower temperature and residence time for bio-oil production from pyrolysis, (3) replacement of the fluidization gas in the bubbling bed pyrolyzer from steam to nitrogen, and (4) the reduction of pyrolyzer freeboard volume. The bed material used for catalytic pyrolysis is Sasol 300 (300-micron dia., bulk density 0.94 kg/l, and surface area 130 m2/g) and is a theta-alumina with mild acidity. This is in comparison with previous standard bed material Carbo HSP (430-micron dia., bulk density 2.01 kg/l, and surface area 0.03 m2/g) used for gasification. For bio-oil production, pyrolysis in the bubbling bed requires temperatures in the range of 550 C in comparison with gasification temperatures near 850 C. To attain this lower temperature requires management of the energy mass balances, with control of the bed material recirculation rate between bubbling bed pyrolyzer and riser combustor, the introduction of a nitrogen purge in the pyrolyzer, and adjusting the pressure balance between the two vessels. To extract bio-oil from the pyrolysis reactor with a snorkel, two different freeboard configurations were evaluated. In Fig. 1 b the existing high freeboard configuration is shown and in Fig. 1 c the reduced freeboard design is presented. The introduction of a nitrogen purge for the high free board configuration provided the highest bio-oil production from the CFD simulations. To decrease the bed-material circulation rate, primary and secondary air on the combustor side were reduced, and the pressure on the combustor was slightly increased. A portion of the biomass and bio-oil was observed to be transported to the combustor, leading to a smaller pyrolysis yield. The control of the pyrolyzer temperature is performed by controlling the circulation rate. Good fluidization of the bubbling bed and cascade PID control are required to keep the temperature from oscillating due to large time delay experienced when changing primary and secondary air. (a) (b) (c) Figure 1. (a) Dual Fluidized Bed pyrolysis system configuration, (b) mole fraction of nonpolar biooil in high freeboard configuration, and (c) mole fraction of nonpolar bio-oil in low freeboard configuration with nitrogen purge introduced in both configurations.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗
DOE OSTI2023

Computational fluid dynamic analysis of a novel particle-to-air fluidized-bed heat exchanger for particle-based thermal energy storage applications

Long-duration energy storage technologies are being targeted to enable cost-effective, decarbonized energy systems. Particle-based thermal energy storage systems are one promising technology by storing excess electricity or heat as sensible thermal energy in inexpensive, solid, inert particles. These systems are only possible if an effective and economical particle-to-working fluid heat exchanger exists. This study predicts the performance of a proposed, direct-contact, particle-to-air, pressurized fluidized-bed heat exchanger using computational fluid dynamics. The common Eulerian-Eulerian framework for modeling fluidized beds is first benchmarked to experimental results at a previously untested operating condition and application. Then, the benchmarked model evaluates the performance of a proposed design for a commercial-scale version of the novel particle-to-air heat exchanger. The results show pressure drop and gas-phase approach temperatures are advantageous compared to other proposed designs for particle-to-air heat exchangers in the literature; approach temperatures were less than 5 °C and gas-phase pressure drop across the fluidized bed was 32 kPa. The model also highlights the importance of gas distributor design and representation in the Eulerian-Eulerian framework to control fluidization behavior. In conclusion, the model built and benchmarked in this study can be leveraged to advance the design and analysis of these heat exchangers critical to the deployment of a promising long-duration energy storage technology.

25 ENERGY STORAGE↗
DOE OSTI2024

In Situ Alloying Enabled by Active Liquid Metal Filler for Self‐Healing Composite Polymer Electrolytes

Abstract Solid inorganics, known for kinetically inhibiting polymer crystallization and enhancing ionic conductivity, have attracted significant attention in solid polymer electrolytes. However, current composite polymer electrolytes (CPEs) are still facing challenges in Li metal batteries, falling short of inhibiting severe dendritic growth and resulting in very limited cycling life. This study introduces Ga 62.5 In 21.5 Sn 16 (Galinstan) liquid metal (LM) as an active liquid alternative to conventional passive solid fillers, aiming at realizing self‐healing protection against dendrite problems. Compared to solid inorganics, for example silica, LM droplets could more significantly reduce polymer crystallinity and enhance Li‐ion conductivity due to their liquid nature, especially at temperatures below the polymer melting point. More importantly, LMs are unraveled as dynamic chemical traps, which are capable of blocking and consuming lithium dendrites upon contact via in situ alloying during battery operation and further inhibiting dendritic growth due to the lower deposition energy barrier of the formed Li‐LM alloy. As a proof of concept, by strategically designing an asymmetric CPE with the active LM filling, a solid‐state Li/LiFePO 4 battery achieves promising full‐cell functionality with notable rate performance and stable cycle life. This active filler‐mediated self‐healing approach could bring new insights into the battery design in versatile solid‐state systems.

Wu, Kai↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spectroscopic Signatures of MQ-Resins in Silicone Elastomers

Polysiloxane elastomers have a large application space due to their versatile cross-linking chemistry and highly tunable physical and mechanical properties. One approach for improving the mechanical integrity of commercial polysiloxane “silicone” elastomers while maintaining their optical transparency is the addition of small, silicone-resin molecules to the network. However, both the poly(dimethylsiloxane) (PDMS) network and the silicone-resin particles have an amorphous structure and complex chemistry, which makes the characterization of their structural properties and segmental network dynamics difficult. Here, we report the synthesis and characterization of a series of model silicone networks modified with a specific class of silicone-resin known as MQ-resin using Raman and advanced nuclear magnetic resonance (NMR) spectroscopy methods. Raman spectroscopy was successfully used to quantify the contribution of the MQ-resin to the network, to determine the type of MQ-resin present in the network, and to investigate the completeness of the network cross-linking reaction. Furthermore, solid-state and 1H double-quantum (DQ) NMR spectroscopies were used not only as a detection method for the MQ-resins but also to quantify changes in the segmental dynamics of the network as a function of MQ-resin concentration. The combination of Raman and NMR spectroscopies describes a series of samples where the MQ-resin particles and PDMS chains maintain their independent segmental dynamics up to high concentrations of MQ-resins (40–50% MQ), where the physical properties of the resin dominate the physical properties of the overall network. The results from our spectroscopic analyses are consistent with the results from macroscopic characterization techniques such as solvent uptake and mechanical testing. The spectroscopic insights into the structure–property relationships of PDMS-MQ composites presented in this study are a valuable tool not only for the synthesis and reverse engineering of future generations of commercial silicone elastomers but also for understanding the mechanisms of aging and degradation over the material lifetime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Activation of anionic redox in d 0 transition metal chalcogenides by anion doping

Expanding the chemical space for designing novel anionic redox materials from oxides to sulfides has enabled to better apprehend fundamental aspects dealing with cationic-anionic relative band positioning. Pursuing with chalcogenides, but deviating from cationic substitution, we here present another twist to our band positioning strategy that relies on mixed ligands with the synthesis of the Li 2 TiS 3-x Se x solid solution series. Through the series the electrochemical activity displays a bell shape variation that peaks at 260 mAh/g for the composition x = 0.6 with barely no capacity for the x = 0 and x = 3 end members. We show that this capacity results from cumulated anionic (Se 2– /Se n– ) and (S 2– /S n– ) and cationic Ti 3+ /Ti 4+ redox processes and provide evidence for a metal-ligand charge transfer by temperature-driven electron localization. Moreover, DFT calculations reveal that an anionic redox process cannot take place without the dynamic involvement of the transition metal electronic states. These insights can guide the rational synthesis of other Li-rich chalcogenides that are of interest for the development of solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Analysis of silica fouling on nonwetting surfaces

Ground water sources used as coolant fluids in a variety of thermal systems such as heat exchangers and power plant condensers contain silica particles that accrete on heat transfer surfaces over time leading to reduction in thermal performance, a problem that is particularly exacerbated with temperature. Nonwetting superhydrophobic, lubricant-infused, and a new class of solid-infused surfaces introduced in this work are candidates for fouling mitigation, by virtue of their water repellency, but little is known about fouling of silica on the surfaces, especially under dynamic flow conditions and as a function of temperature. This article presents, for the first time, a systematic study of dynamic flow fouling of silica on nonwetting surfaces vis-à-vis conventional copper surface over a temperature range 20–50°C. The mechanism of silica aggregate formation and its adherence to the different surfaces is elucidated by scanning electron microscope (SEM) imaging. Sigmoidal growth model is used to describe the time evolution of fouling thermal resistance and an Arrhenius model is presented for the temperature-dependent increase in the asymptotic fouling resistance on nonwetting and conventional surfaces alike. Lubricant-infused and solid-infused surfaces are shown to reduce fouling thermal resistance by up to 25% and 13%, respectively, compared to a conventional surface, whereas superhydrophobic surfaces lose their non-wettability under flow conditions, leading to an adverse increase in the fouling resistance by up to 13%. Considering the possible lubricant depletion in lubricant-infused surfaces over prolonged exposure to a flowing fluid, solid-infused surfaces present a robust alternative.

42 ENGINEERING↗
DOE OSTI2021

Metastable–solid phase diagrams derived from polymorphic solidification kinetics

Nonequilibrium processes during solidification can lead to kinetic stabilization of metastable crystal phases. A general framework for predicting the solidification conditions that lead to metastable-phase growth is developed and applied to a model face-centered cubic (fcc) metal that undergoes phase transitions to the body-centered cubic (bcc) as well as the hexagonal close-packed phases at high temperatures and pressures. Large-scale molecular dynamics simulations of ultrarapid freezing show that bcc nucleates and grows well outside of the region of its thermodynamic stability. An extensive study of crystal–liquid equilibria confirms that at any given pressure, there is a multitude of metastable solid phases that can coexist with the liquid phase. We define for every crystal phase, a solid cluster in liquid (SCL) basin, which contains all solid clusters of that phase coexisting with the liquid. Additionally, a rigorous methodology is developed that allows for practical calculations of nucleation rates into arbitrary SCL basins from the undercooled melt. It is demonstrated that at large undercoolings, phase selections made during the nucleation stage can be undone by kinetic instabilities amid the growth stage. On these bases, a solidification–kinetic phase diagram is drawn for the model fcc system that delimits the conditions for macroscopic grains of metastable bcc phase to grow from the melt. We conclude with a study of unconventional interfacial kinetics at special interfaces, which can bring about heterogeneous multiphase crystal growth. A first-order interfacial phase transformation accompanied by a growth-mode transition is examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach

Abstract Lithium phosphorus oxynitride (LiPON) is an amorphous solid‐state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. Herein, we provide a structural model of RF‐sputtered LiPON. Information about the short‐range structure results from 1D and 2D solid‐state NMR experiments. These results are compared with first principles chemical shielding calculations of Li‐P‐O/N crystals and ab initio molecular dynamics‐generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON′s stability is a result of its glassy character. Free‐standing LiPON films are produced that exhibit a high degree of flexibility, highlighting the unique mechanical properties of glassy materials.

Marple, Maxwell A. T.↗
DOE OSTI2021

Visualizing Interfacial Jamming Using an Aggregation-Induced-Emission Molecular Reporter

With the interfacial jamming of nanoparticles (NPs), a load-bearing network of NPs forms as the areal density of NPs increases, converting the assembly from a liquid-like into a solid-like assembly. Unlike vitrification, the lineal packing of the NPs in the network is denser, while the remaining NPs can remain in a liquid-like state. It is a challenge to determine the point at which the assemblies jam, since both jamming and vitrification lead to a solid-like behavior of the assemblies. Herein, we show a real-time fluorescence imaging method to probe the evolution of the interfacial dynamics of NP surfactants at the water/oil interface using aggregation-induced emission (AIE) as a reporter for the transition of the assemblies into the jammed state. The AIEgens show typical fluorescence behavior at densities at which they can move and rotate. However, when aggregation of these fluorophores occurs, the smaller intermolecular separation distance arrests rotation, and a significant enhancement in the fluorescence intensity occurs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Aqueous Phase Aldol Condensation of Formaldehyde and Acetone on Anatase TiO2(101) Surface: A Theoretical Investigation

A mechanistic understanding of catalytic reactions at solid-liquid interface is limited both experimentally and theoretically but attracts much interest. Using density functional theory calculations (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigated the effect of liquid water on a-H abstraction, C-C coupling, and dehydration steps of aldol condensation of formaldehyde and acetone on an anatase TiO2(101) surface. The existence of the aqueous phase lowered the Gibbs energy of activation of dehydration step pronouncedly from 187 to 74 kJ/mol through proton transfer mechanism, making the hydrogenation pathway more favorable in the aqueous phase. In contrast, a mixed route prevails in the vapor phase. This work provides insights into the effect of the bulk water through a proton transfer mechanism on the dehydrogenation, C-C coupling, and dehydration

anatase TiO2, formaldehyde and acetone, aldol cond↗
DOE OSTI2020

Spatially varying colloidal phase behavior on multi-dimensional energy landscapes

A method is reported to determine equilibrium concentration profiles and local phase behavior for colloids on multi-dimensional energy landscapes. A general expression is derived based on local particle concentration and osmotic pressure differences that are balanced by forces on colloids due to energy landscape gradients. This analysis is applied to colloidal particles in high frequency AC electric fields within octupolar electrodes, where the energy landscape can be shaped in two dimensions. These results are also directly applicable to any particles having induced dipoles in spatially non-uniform electromagnetic fields. Predictions based on modelling colloids with an effective hard disk equation of state indicate inhomogeneous solid and fluid states coexisting on different shaped energy landscapes including multiple minima. Model predictions show excellent agreement with time-averaged Brownian Dynamic simulations at equilibrium. Findings demonstrate a general approach to understand colloidal phase behavior on energy landscapes due to external fields, which could enable control of colloidal microstructure on morphing energy landscapes and the inverse design of fields to assemble hierarchically structured colloidal materials.

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

Design of high-pressure iron Rayleigh–Taylor strength experiments for the National Ignition Facility

Iron is an important metal, scientifically and technologically. It is a common metal on Earth, forming the main constituent of the planet's inner core, where it is believed to be in solid state at high pressure and high temperature. It is also the main component of many important structural materials used in quasistatic and dynamic conditions. Laser-driven Rayleigh–Taylor instability provides a means of probing material strength at high pressure and high temperature. The unavoidable phase transition in iron at relatively low pressure induces microstructural changes that ultimately affect its strength in this extreme regime. This inevitable progression can make it difficult to design experiments and understand their results. Here, we address this challenge with the introduction of a new approach: a direct-drive design for Rayleigh–Taylor strength experiments capable of reaching up to 400 GPa over a broad range of temperatures. We use 1D and 2D hydrodynamic simulations to optimize target components and laser pulse shape to induce the phase transition and compress the iron to high pressure and high temperature. At the simulated pressure–temperature state of 350 GPa and 4000 K, we predict a ripple growth factor of 3–10 depending on the strength with minimal sensitivity to the equation of state model used. The growth factor is the primary observable, and the measured value will be compared to simulations to enable the extraction of the strength under these conditions. These experiments conducted at high-energy laser facilities will provide a unique way to study an important metal.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Environment-imposed selection rules for nuclear-spin conversion of H 2 in molecular crystals

Nuclear-spin conversion in molecular hydrogen is governed by strict symmetry rules that typically require magnetic fields or catalytic surfaces to break. Here we demonstrate that the intrinsic tensor composition of a non-magnetic molecular crystal field can impose and relax these rules without external fields. High-resolution infrared spectra of H 2 in crystalline CO 2 reveal large rank-2 (quadrupolar) crystal-field splittings of the 𝑚 sublevels, while nuclear-spin conversion occurs only through 𝛥𝑚 = 0 channels. Replacing CO 2 with polar N 2 O introduces rank-1 (dipole) components that partially open 𝛥⁢𝑚 ≠ 0 pathways, while incorporation of paramagnetic NO 2 fully lifts the restriction. Furthermore, these results establish a direct correspondence between crystal-field tensor rank and nuclear-spin dynamics, introducing a general symmetry-based framework for designing and controlling spin-isomer populations and quantum-state connectivity in molecular solids.

McLane, Nathan [University of Maryland, College Pa↗
DOE OSTI2021

Thermal-striping analysis methodology for sodium-cooled reactor design

Computational fluid dynamics simulations have been performed to study the applicability of engineering CFD methods for thermals striping analysis. Thermal striping is the fluctuating temperature profile in a solid caused by fluctuating fluid temperature, and the resulting fluctuating thermal stresses cause high cycle fatigue and eventual material failure. Here this study presents the methodology for thermal striping analysis that including a transient conjugate heat transfer RANS model and benchmark the results against a sodium triple jet experiment. The multiphysics calculations are implemented to analyze the thermal stresses in the solid domain caused by the coupled heat transfer between the fluid and solid domains. Validation data from a liquid sodium triple jet experiment include time-averaged temperature measurements and power spectra of the temperature signal. The numerical results agree well with these experimental measures, demonstrating key features such as the dominant frequency of temperature fluctuations. The applicability of a low-cost wall treatment method is demonstrated, enabling key computational savings. Finally, the performance of two finite element stress analysis software packages is compared, and the validity of the lower-cost method is confirmed. These results demonstrate the applicability of engineering methods for computational thermal striping calculations, enabling thermal striping estimations in large fluid systems such as the core of a Sodium-cooled nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

The Debye-Waller factor of disordered solids: The case for amorphous silicon

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (α-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in α-Si networks. It has been observed that the MSDs associated with tetrahedrally bonded Si atoms are considerably lower than their dangling-bond counterparts—originating from isolated and vacancy-induced clustered defects—and those on the surface of microvoids, leading to an asymmetric non-Gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in α-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of α-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of α-Si at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum Geometric Oscillations in Two-Dimensional Flat-Band Solids

Two-dimensional van der Waals heterostructures can be engineered into artificial superlattices that host flat bands with significant Berry curvature and provide a favorable environment for the emergence of novel electron dynamics. In particular, the Berry curvature can induce an oscillating trajectory of an electron wave packet transverse to an applied static electric field. Though analogous to Bloch oscillations, this novel oscillatory behavior is driven entirely by quantum geometry in momentum space instead of band dispersion. While the current from Bloch oscillations can be localized by increasing field strength, the current from the geometric orbits saturates to a nonzero plateau in the strong-field limit. Finally, in nonmagnetic materials, the geometric oscillations are even under inversion of the applied field, whereas the Bloch oscillations are odd, a property that can be used to distinguish these two coexisting effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗