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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Conductivity-limiting bipolar thermal conductivity in semiconductors

Intriguing experimental results raised the question about the fundamental mechanisms governing the electron-hole coupling induced bipolar thermal conduction in semiconductors. Our combined theoretical analysis and experimental measurements show that in semiconductors bipolar thermal transport is in general a “conductivity-limiting” phenomenon and it is thus controlled by the carrier mobility ratio and by the minority carrier partial electrical conductivity for the intrinsic and extrinsic cases, respectively. Our numerical method quantifies the role of electronic band structure and carrier scattering mechanisms. We have successfully demonstrated bipolar thermal conductivity reduction in doped semiconductors via electronic band structure modulation and/or preferential minority carrier scatterings. We expect this study to be beneficial to the current interests in optimizing thermoelectric properties of narrow gap semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nanoscale mapping of heterogeneity of the polarization reversal in lead-free relaxor–ferroelectric ceramic composites

Relaxor/ferroelectric ceramic/ceramic composites have shown to be promising in generating large electromechanical strain at moderate electric fields. However, the mechanisms of polarization and strain coupling between grains of different nature in the composites remain unclear. To rationalize the coupling mechanisms we performed advanced piezoresponse force microscopy (PFM) studies of 0.92BNT-0.06BT-0.02KNN/0.93BNT-0.07BT (ergodic/non-ergodic relaxor) composites. PFM is able to distinguish grains of different phases by characteristic domain patterns. Polarization switching has been probed locally, on a sub-grain scale. k-Means clustering analysis applied to arrays of local hysteresis loops reveals variations of polarization switching characteristics between the ergodic and non-ergodic relaxor grains. Here, we report a different set of switching parameters for grains in the composites as opposed to the pure phase samples. These results confirm ceramic/ceramic composites to be a viable approach to tailor the piezoelectric properties and optimize the macroscopic electromechanical characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Resolving local ordering and structure in Mn x Ge 1- x Te alloys through thermodynamic ensembles of pair distribution functions

Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis conditions, enhancing chemists’ ability to design properties into materials. In this study, we present an approach to leverage statistical mechanics to generate temperature- and energy-informed ensemble averaged pair distribution functions (PDFs). This method, which we have named Thermodynamic Ensemble Averages of PDFs for Ordering and Transformations (TEAPOT), utilizes density functional theory (DFT) to relax supercells while incorporating energetic penalties for local order, enabling accurate and computationally efficient analysis of local structure. We apply this method to the neutron PDF measurements of the pseudobinary MnTe–GeTe (MGT) alloy, demonstrating its capability to resolve complex local distortions and chemical ordering. Our results reveal detailed insights into phase transformations and local distortions driven by Mn substitution. For compositions that globally present as rock salt, our analysis reveals that Ge coordination geometry is heavily impacted by synthesis temperature. We propose that high temperature synthesis conditions promote a lowered Ge polyhedra distortion, promoting high charge carrier mobility due to the alignment of local and global structure. Incorporating statistical mechanics and computation into experimental analysis thus guides synthesis of tailored local structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Balancing solvation: stabilizing lithium metal batteries via optimized cosolvents for ionic-liquid electrolytes

In this study, we examined three cosolvents with distinct solvation capabilities for ionic-liquid electrolytes based on 1-methyl-1-propyl pyrrolidinium bis(fluorosulfonyl)imide (Py13FSI). We demonstrate that 1,1,1-trifluoro-2-(2-(2-(2,2,2-trifluoroethoxy)ethoxy)ethoxy)ethane (FDG) notably enhances the cycle life of Py13FSI-based electrolytes, outperforming 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropylether (TTE) and diglyme (DG). Electrochemical and surface analyses showed that this improvement could be attributed to the formation of a favorable cathode interphase, promoting efficient Li+ transport with reduced overpotential. Spectroscopic techniques (FTIR, Raman, and NMR spectroscopy) and molecular dynamics simulations revealed that cosolvents with varying solvation abilities can influence the solvation structures in Py13FSI-based electrolytes. The mild solvating strength and lithium stability of FDG are key contributors to its effectiveness. Conversely, DG, a strong solvating solvent, destabilized the Py13FSI-DG electrolyte at the lithium metal anode, while TTE, a non-solvating solvent, failed to enhance lithium transport or form a stable cathode interphase. Our findings highlight that balanced solvation exerted by the cosolvents is critical for forming a stable electrolyte–cathode interface, potentially through FSI decomposition. This study offers valuable insights into the development of durable ionic-liquid electrolytes, emphasizing the importance of selecting cosolvents with optimal solvation properties.

Li, Xinlin [Argonne National Laboratory (ANL), Arg↗
DOE OSTI2012

Contactless monitoring of Ge content and B concentration in ultrathin single and double layer Si{sub 1-x}Ge{sub x} epitaxial films using multiwavelength micro-Raman spectroscopy

Non-contact monitoring of Ge content and B concentration in single and double Si{sub 1-x}Ge{sub x} epitaxial layers on Si(100) device wafers was attempted using high-resolution, multiwavelength micro-Raman spectroscopy. The Ge content and B concentration determined by secondary ion mass spectroscopy (SIMS) depth profiling showed very strong correlation with the position and full-width-at-half-maximum of the Si-Si peak from the Si{sub 1-x}Ge{sub x} epitaxial layers as determined by Raman measurements. High resolution X-ray diffraction (HRXRD) characterization was done for all wafers to determine Ge and B sensitivity and form comparisons with Raman and SIMS analysis. The non-destructive, in-line monitoring of Ge content and B concentration of single and double Si{sub 1-x}Ge{sub x} epitaxial layers with thickness ranging from 5 {approx} 120 nm, on small area monitoring pads, was successfully demonstrated by multiwavelength micro-Raman spectroscopy during epitaxial process optimization, material property verification, and quality control applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Spark-plasma-sintering magnetic field assisted compaction of Co{sub 80}Ni{sub 20} nanowires for anisotropic ferromagnetic bulk materials

We developed a two-step process showing the way for sintering anisotropic nanostructured bulk ferromagnetic materials. A new reactor has been optimized allowing the synthesis of several grams per batch of nanopowders via a polyol soft chemistry route. The feasibility of the scale-up has been successfully demonstrated for Co{sub 80}Ni{sub 20} nanowires and a massic yield of ∼97% was obtained. The thus obtained nanowires show an average diameter of ∼6 nm and a length of ∼270 nm. A new bottom-up strategy allowed us to compact the powder into a bulk nanostructured system. We used a spark-plasma-sintering technique under uniaxial compression and low temperature assisted by a permanent magnetic field of 1 T. A macroscopic pellet of partially aligned nanowire arrays has been easily obtained. This showed optimized coercive properties along the direction of the magnetic field applied during compaction (i.e., the nanowires' direction)

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural and electronic characterization of 355 nm laser-crystallized silicon: Interplay of film thickness and laser fluence

We present a detailed study of the laser crystallization of amorphous silicon thin films as a function of laser fluence and film thickness. Silicon films grown through plasma-enhanced chemical vapor deposition were subjected to a Q-switched, diode-pumped solid-state laser operating at 355 nm. The crystallinity, morphology, and optical and electronic properties of the films are characterized through transmission and reflectance spectroscopy, resistivity measurements, Raman spectroscopy, X-ray diffraction, atomic force microscopy, and optical and scanning-electron microscopy. Our results reveal a unique surface morphology that strongly couples to the electronic characteristics of the films, with a minimum laser fluence at which the film properties are optimized. A simple scaling model is used to relate film morphology to conductivity in the laser-processed films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Cavity optomechanics with a nonlinear photonic-crystal nanomembrane

We have designed, fabricated and characterized a nanomembrane which could be used as a moving end mirror of a Fabry-Perot cavity. The high reflectivity and optimized mechanical properties of the membrane should allow us to demonstrate the mechanical ground state of the membrane. As any sub-micron mechanical resonator, our system demonstrates nonlinear dynamical effects. We characterize the mechanical response to a strong pump drive and observe a shift in the oscillation frequency and phase conjugation of the mechanical mode. Such nonlinear effects are expected to play a role in the quantum dynamics of the membrane as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

We have found that thermodynamic state and kinetic process co-determine the dual ferromagnetic (FM) orders in high-Si content FeMnP{sub 1−x}Si{sub x} (0.25 < x < 0.5). Alloys undergoing high temperature annealing and quenching process prefer a high magnetic moment FM state in a chemically partial disordered structure with low c/a ratio. This mechanism is suggested to be responsible for the often discussed virgin effect as well. A chemically ordered structure obtained by a slow cooling process from a relatively low annealing temperature and the increase in Si content stabilize a metastable lattice with high c/a ratio and FM order with low magnetic moment. The non-simultaneity of the magnetic and structural transitions can be responsible for the occurrence of FM state in the high c/a range. Thus, a c/a ratio that changes from high to low is physically plausible to stabilize the metastable FM order at low temperature. Our theoretical observations indicate that suitable thermodynamic state and kinetic diffusion process is crucial for optimizing magnetocaloric properties and exploring feasible magnetocaloric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Optimization of structural and dielectric properties of CdSe loaded poly(diallyl dimethyl ammonium chloride) polymer in a desired frequency and temperature window

In the present paper, investigations of CdSe loaded poly(diallyl dimethyl ammonium chloride) (PDADMAC) nanocomposites and pure PDADMAC synthesized by wet chemical technique have been carried out. Fourier transform infrared and X-ray diffraction analysis have been performed to reveal the structural details of pure polymer and polymer nanocomposite (PNC). The dielectric behavior of pure polymer and PNC has been recorded, which results in higher value of the real and imaginary part of dielectric constant for PNC, as compared with pure PDADMAC. The increase is attributed to the addition of CdSe quantum dots to the pure polymer. The contribution of ionic and electronic polarization has been observed at higher frequency. The theoretical fitting of Cole-Cole function to the experimental data of dielectric constant of PNC and pure PDADMAC results in the determination of relaxation time and conductivity of space charge carriers. The CdSe loaded polymer nanocomposite has been used as an electrolyte in the battery fabrication with configuration Al/PNC/Ag{sub 2}O. The ac conductivity measurements have been carried out for both samples in a frequency window of 1 kHz–5 MHz and at different temperatures varying from 298 K to 523 K. Activation energy (E{sub a}) has been determined for pure polymer as well as PNC and is found to be less for PNC, as compared with pure polymer. Further, impedance measurement at different temperatures results in two frequency ranges corresponding to ionic conduction and blocking electrode effect. The value of bulk resistance for pure polymer and PNC has been found to be 3660 Ω and 442 Ω, respectively, at 298 K temperature. Electric modulus has been determined and is observed to support the dielectric constant data; it further reveals the deviation from Debye behavior at a higher frequency.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Pathways to exotic metastable silicon allotropes

The Group 14 element silicon possesses a complex free-energy landscape with many (local) minima, allowing for the formation of a variety of unusual structures, some of which may be stabilized at ambient conditions. Such exotic silicon allotropes represent a significant opportunity to address the ever-increasing demand for novel materials with tailored functionality since these exotic forms are expected to exhibit superlative properties including optimized band gaps for solar power conversion. The application of pressure is a well-recognized and uniquely powerful method to access exotic states of silicon since it promotes large changes to atomic bonding. Conventional high-pressure syntheses, however, lack the capability to access many of these local minima and only four forms of exotic silicon allotropes have been recovered over the last 50 years. However, more recently, signifi- cant advances in high pressure methodologies and the use of novel precursor materials have yielded at least three more recoverable exotic Si structures. This review aims to give an overview of these innovative methods of high-pressure application and precursor selection and the recent discoveries of new Si allotropes. The background context of the conventional pressure methods and multitude of predicted new phases are also provided. Furthermore, this review also offers a perspective for possible access to many further exotic functional allotropes not only of silicon but also of other materials, in a technologically feasible manner

36 MATERIALS SCIENCE↗
DOE OSTI2018

Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

Metal cations are essential in many vital processes. In order to capture the role of different cations in all-atom molecular dynamics simulations of biological processes, an accurate parametrization is crucial. Here, we develop force field parameters for the metal cations Li + , Na + , K + , Cs + , Mg 2+ , Ca 2+ , Sr 2+ , and Ba 2+ in combination with the TIP3P water model that is frequently used in biomolecular simulations. In progressing toward improved force fields, the approach presented here is an extension of previous efforts and allows us to simultaneously reproduce thermodynamic and kinetic properties of aqueous solutions. We systematically derive the parameters of the 12-6 Lennard-Jones potential which accurately reproduces the experimental solvation free energy, the activity derivative, and the characteristics of water exchange from the first hydration shell of the metal cations. In order to reproduce all experimental properties, a modification of the Lorentz-Berthelot combination rule is required for Mg 2+ . As a result, using a balanced set of solution properties, the optimized force field parameters aim to capture the fine differences between distinct metal cations including specific ion binding affinities and the kinetics of cation binding to biologically important anionic groups.

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

Modern quantum chemistry with [Open]Molcas

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

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

Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films

In nonlinear optics, significant effort is concentrated on improving the strength and efficiency of interactions; however, experimentally investigating nonlinear materials is a complex, time-consuming, and costly investment. Moreover, it is often challenging to isolate, study, and optimize material parameters in an experiment due to complexities in the growth process. Recently, epsilon-near-zero materials have received a great deal of attention as promising nonlinear optical materials, but like many up-and-coming materials, the ability to explore and optimize their properties has been challenging. Here, we establish a framework to rapidly evaluate the performance of nonlinear epsilon-near-zero materials for both inter- and intraband effects in silico, requiring only an energy-momentum (E-k) diagram, linear optical properties, and experimental conditions. Measured nonlinear reflection and transmission in gallium-doped zinc oxide films are compared to the numerical framework for both intra- and interband excitation to verify accuracy across wavelength and irradiance while two figures of merit (FoMs) are introduced to quickly evaluate the performance of films without a full numerical framework. This capability is used to predict the performance of highly doped gallium nitride, cadmium oxide, zinc oxide, and indium tin oxide films, and efficient intra- and interband operation conditions are identified. Through this numerical framework and the FoMs, the exploration of unstudied epsilon-near-zero materials is enabled without the need for a nonlinear experiment, thereby accelerating the search for more efficient nonlinear materials and excitation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Shubnikov–de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

Two-dimensional (2D) materials have gained increasing prominence not only in fundamental research but also in daily applications. However, to fully harness their potential, it is crucial to optimize their properties with an external parameter and track the electronic structure simultaneously. Magnetotransport over a wide magnetic field range is a powerful method to probe the electronic structure and, for metallic 2D materials, quantum oscillations superimposed on the transport signals encode Fermi surface parameters. In this manuscript, we utilize biaxial strain as an external tuning parameter and investigate the effects of strain on the electronic properties of two quasi-2D superconductors, MoTe 2 and RbV 3 Sb 5 , by measuring their magnetoresistance in pulsed magnetic fields up to 60 T. With a careful selection of insulating substrates, we demonstrate the possibility of both the compressive and tensile biaxial strains imposed on MoTe 2 and RbV 3 Sb 5 , respectively. For both systems, the applied strain has led to superconducting critical temperature enhancement compared to their free-standing counterparts, proving the effectiveness of this biaxial strain method at cryogenic temperatures. Clear quantum oscillations in the magnetoresistance—the Shubnikov–de Haas (SdH) effect—are obtained in both samples. In strained MoTe 2 , the magnetoresistance exhibits a nearly quadratic dependence on the magnetic field and remains non-saturating even at the highest field, whereas in strained RbV 3 Sb 5 , two SdH frequencies showed a substantial enhancement in effective mass values, hinting at a possible enhancement of charge fluctuations. Our results demonstrate that combining biaxial strain and pulsed magnetic field paves the way for studying 2D materials under unprecedented conditions.

2D materials↗
DOE OSTI2013

Features of the electronic spectrum in a type-I core - shell quantum dot

The model is proposed, which allows one to solve the problem of finding the energy spectrum and the wave function of an electron in a type-I core - shell quantum dot. It is shown that the size of the core and shell can serve as control parameters for the optimisation of the energy structure of the quantum dot in order to obtain the real structures with desired electrophysical and optical properties. (quantum dots)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Optimisation of optical properties of a long-wavelength GaInNAs quantum-well laser diode

We report optimisation of optical properties of a strained GaInNAs/GaAs quantum-well laser, by taking into account the many-body effect theory and the bowing parameter. The theoretical transition energies and the GaInNAs bowing parameter are fitted into the photoluminescence spectrum of the GaInNAs quantum well, obtained in the experiment. The theoretical results for the photoluminescence spectrum and laser characteristics (light, current and voltage) exhibits a high degree of agreement with the experimental results. (lasers)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Functionally graded magnetic materials: a perspective to advance charged particle optics through compositional engineering

Additive manufacturing has ushered in a new paradigm of bottom-up materials-by-design of spatially non-uniform materials. Functionally graded materials have locally tailored compositions to provide optimized global properties and performance. In this letter, we propose an opportunity for the application of graded magnetic materials as lens elements for charged particle optics. A Hiperco50/Hymu80 (FeCo-2 V/Fe-80Ni-5Mo) graded magnetic alloy was successfully additively manufactured via Laser Directed Energy Deposition with spatially varying magnetic properties. The compositional gradient is then applied using computational simulations to demonstrate how a tailored material can enhance the magnetic performance of a critical, image-forming component of a transmission electron microscope.

36 MATERIALS SCIENCE↗