Search NASA⌕ Search

SEARCH · Search NASA

Results for “Structural order parameter”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Inverse methods for design of soft materials

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide a systematic means for navigating their inherently high-dimensional design spaces to create materials with targeted properties. Furthermore, while multiple physically motivated inverse strategies have been successfully implemented in silico, their translation to guiding experimental materials discovery has thus far been limited to a handful of proof-of-concept studies. In this perspective, we discuss recent advances in inverse methods for design of soft materials that address two challenges: (1) methodological limitations that prevent such approaches from satisfying design constraints and (2) computational challenges that limit the size and complexity of systems that can be addressed. Strategies that leverage machine learning have proven particularly effective, including methods to discover order parameters that characterize complex structural motifs and schemes to efficiently compute macroscopic properties from the underlying structure. We also highlight promising opportunities to improve the experimental realizability of materials designed computationally, including discovery of materials with functionality at multiple thermodynamic states, design of externally directed assembly protocols that are simple to implement in experiments, and strategies to improve the accuracy and computational efficiency of experimentally relevant models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

The computational design of suitable multiferroic double perovskite oxides requires finding materials that exhibit sizable polarization, magnetization, and coupling between them. Oxides with the chemical formula of AA'BB'O 6 with building blocks of ABO 3 single perovskite oxides in centrosymmetric Pnma symmetry are strong candidates that have been reported to satisfy such criteria. The system lowers to noncentrosymmetric, polar P2 1 symmetry if A/A' layered and B/B' rocksalt cation orderings are imposed. A detailed compositional search over a variety of chemical spaces followed by evaluating their polarization may lead to the identification of more of these compounds with ferroelectric ordering. The standard density functional theory practices to estimate polarization within the Berry phase formalism require the systems to be perfectly insulating. The number of compounds that can be evaluated using this method is therefore limited. In this work, we introduce a predictive learning strategy based on importance sampling to build a series of machine learning models using results from first-principles simulations to predict polarization and the corresponding switching barrier. The geometry-driven features related to charge states and cationic radii play key roles in predicting the switching barrier with complementary contributions from the key structural mode-based order parameters. These modes become important to draw reasonable predictions of polarization components from machine learning models. In conclusion, our predictive models identify candidates with high polarizations and low switching barriers from a pool of double perovskite oxides, suitable for future investigation for their potential applications in spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cascade of transitions in twisted and non-twisted graphene layers within the van Hove scenario

Abstract Motivated by measurements of compressibility and STM spectra in twisted bilayer graphene, we analyze the pattern of symmetry breaking for itinerant fermions near a van Hove singularity. Making use of an approximate SU(4) symmetry of the Landau functional, we show that the structure of the spin/isospin order parameter changes with increasing filling via a cascade of transitions. We compute the feedback from different spin/isospin orders on fermions and argue that each order splits the initially 4-fold degenerate van Hove peak in a particular fashion, consistent with the STM data and compressibility measurements, providing a unified interpretation of the cascade of transitions in twisted bilayer graphene. Our results follow from a generic analysis of an SU(4)-symmetric Landau functional and are valid beyond a specific underlying fermionic model. We argue that an analogous van Hove scenario explains the cascade of phase transitions in non-twisted Bernal bilayer and rhombohedral trilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Predictability as a probe of manifest and latent physics: The case of atomic scale structural, chemical, and polarization behaviors in multiferroic Sm-doped BiFeO 3

The predictability of a certain effect or phenomenon is often equated with the knowledge of relevant physical laws, typically understood as a functional or numerically derived relationship between the observations and known states of the system. Correspondingly, observations inconsistent with prior knowledge can be used to derive new knowledge on the nature of the system or indicate the presence of yet unknown mechanisms. In this work, we explore the applicability of Gaussian processes (GP) to establish predictability and uncertainty of local behaviors from multimodal observations, providing an alternative to this classical paradigm. Using atomic resolution scanning transmission electron microscopy (STEM) of multiferroic Sm-doped BiFeO 3 across a broad composition range, we directly visualize the atomic structure and structural, physical, and chemical order parameter fields for the material. GP regression is used to establish the predictability of the local polarization field from different groups of parameters, including the adjacent polarization values and several combinations of physical and chemical descriptors, including lattice parameters, column intensities, etc. We observe that certain elements of microstructure, including charged and uncharged domain walls and interfaces with the substrate, are best predicted with specific combinations of descriptors, and this predictability and associated uncertainties are consistent across the composition series. The associated generative physical mechanisms are discussed. It is also found that certain parameter combinations tend to predict the orthorhombic phase in the cases where rhombohedral phase is observed, suggesting a potential role of clamping and confinement phenomena in phase equilibrium in Sm-BiFeO 3 system close to morphotropic phase boundary. We argue that predictability and uncertainty in observational data offer a new pathway to probe the physics of condensed matter systems from multimodal local observations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Electric-field-tunable electronic nematic order in twisted double-bilayer graphene

Graphene-based moiré systems have attracted considerable interest in recent years as they display a remarkable variety of correlated phenomena. Besides insulating and superconducting phases in the vicinity of integer fillings of the moiré unit cell, there is growing evidence for electronic nematic order both in twisted bilayer graphene and twisted double-bilayer graphene (tDBG), as signaled by the spontaneous breaking of the threefold rotational symmetry of the moiré superlattices. Here, we combine symmetry-based analysis with a microscopic continuum model to investigate the structure of the nematic phase of tDBG and its experimental manifestations. First, we perform a detailed comparison between the theoretically calculated local density of states and recent scanning tunneling microscopy data (arXiv:2009.11645) to resolve the internal structure of the nematic order parameter in terms of the layer, sublattice, spin, and valley degrees of freedom. We find strong evidence that the dominant contribution to the nematic order parameter comes from states at the moiré scale rather than at the microscopic scale of the individual graphene layers, which demonstrates the key role played by the moiré degrees of freedom and confirms the correlated nature of the nematic phase in tDBG. Secondly, our analysis reveals an unprecedented tunability of the orientation of the nematic director in tDBG by an externally applied electric field, allowing the director to rotate away from high-symmetry crystalline directions. Here, we compute the expected fingerprints of this rotation in both STM and transport experiments, providing feasible ways to probe it. Rooted in the strong sensitivity of the flat bands of tDBG to the displacement field, this effect opens an interesting route to the electrostatic control of electronic nematicity in moiré systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pairing symmetry of twisted bilayer graphene: A phenomenological synthesis

One of the outstanding questions in the study of twisted bilayer graphene—from both experimental and theoretical points of view—is the nature of its superconducting phase. In this paper we perform a comprehensive synthesis of existing experiments, and argue that experimental constraints are strong enough to allow the structure of the superconducting order parameter to be nearly uniquely determined. In particular, we argue that the order parameter is nodal, and is formed from an admixture of spin-singlet and spin-triplet Cooper pairs. This argument is made on phenomenological grounds, without committing to any particular microscopic model of the superconductor. Existing data is insufficient to determine the orbital parity of the order parameter, which could be either p wave or d wave. We propose a way in which the measurement of Andreev edge states can be used to distinguish between the two.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Study of CORC Conductors With Respect to Individual Tape Properties

CEA has been studying the advantages of a conductor based on an assembly of CORC cables in the high field zone of a hybrid Central Solenoid (CS) magnet for EU-DEMO. To this end, the detailed study of geometrical and electrical parameters of a CORC structure are studied in order to evaluate the cable’s electrical performance as well as to determine a number of important parameters (crossing points, contact surface etc…) as function of the cable structure. The paper first presents these geometrical and performance analyses. It will then try to introduce smeared models in order to reduce the cable’s performance to 1D tape scaling law using effective parameters. That reduction is of importance for use in thermohydraulic models. Finally, the paper will present the case study of a particular CORC conductor that is being procured and is foreseen to be tested in SULTAN in 2025. The paper also will try to give some predictive estimate of the cable performance and identify some of the unknowns related to current redistribution and joint resistance.

CORC↗
NASA NTRS2003

Nanophase and Composite Optical Materials

This talk will focus on accomplishments, current developments, and future directions of our work on composite optical materials for microgravity science and space exploration. This research spans the order parameter from quasi-fractal structures such as sol-gels and other aggregated or porous media, to statistically random cluster media such as metal colloids, to highly ordered materials such as layered media and photonic bandgap materials. The common focus is on flexible materials that can be used to produce composite or artificial materials with superior optical properties that could not be achieved with homogeneous materials. Applications of this work to NASA exploration goals such as terraforming, biosensors, solar sails, solar cells, and vehicle health monitoring, will be discussed.

Source record↗
DOE OSTI2020

Phase diagrams of single-layer two-dimensional transition metal dichalcogenides: Landau theory

We report single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS 2 , ReS 2 , WSe 2 , and MoTe 2 have now become the focus of intensive fundamental and applied research due to their intriguing and tunable physical properties. These materials exhibit a broad range of structural phases that can be induced via elastic strain, chemical doping, and electrostatic field effect. These transformations, in turn, can open and close the band gap of SL-TMDs, leading to metal-insulator transitions, and lead to emergence of more complex quantum phenomena. These considerations necessitate detailed understanding of the mesoscopic mechanisms of these structural phase transitions. Here we develop a Landau-type thermodynamic description of SL-TMDs on a sample of the SL-(MoS 2 ) 1-x -(ReS 2 ) x system and analyze the free energy surfaces, phase diagrams, and order parameter behavior. Our results predict the existence of multiple structural phases with two-, six- and 12-fold degenerated energy minima for in-plane and out-of-plane order parameters. This analysis suggests that out-of-plane ferroelectricity can exist in many of these phases, with the switchable polarization being proportional to the out-of-plane order parameter. We further predict that the domain walls in SL-(MoS 2 ) 1-x -(ReS 2 ) x should become conductive above a certain strain threshold.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nucleation and growth of blue phase liquid crystals on chemically-patterned surfaces: a surface anchoring assisted blue phase correlation length

In condensed matter, the correlation length is an essential parameter which describes the distance over which a material maintains its structural properties. In liquid crystals, for the orientational order parameter this characteristic length is of the order of nanometers, while in solid crystals it can extend to macroscopic length scales. Here, we report the measurement of the correlation length, or persistence length, of the crystallographic orientation of blue phases (BPs)—chiral liquid crystals with long-range 3D-crystalline structures and submicron-sized lattice-parameters. These materials exhibit phase transformations that have been identified as the liquid analog of crystal-crystal martensitic transformations. In this work, we use liquid epitaxial growth to achieve spontaneous BP-crystal nucleation and subsequent growth. Specifically, we design patterned substrates made of a binary array of regions with different liquid crystal anchoring, which facilitate a uniform nucleation and growth of BP-crystals with (100)-lattice orientation and a simple cubic symmetry. Furthermore, our results indicate that this simple cubic BP, the so-called blue phase II (BPII), forms first on the patterned surface, thereby propagating the growth of domains in directions parallel or perpendicular to the patterned regions. These results are used to understand the emergence of a surface anchoring assisted BPII-correlation length, taken as the distance over which the BP preserves its lattice orientation, as a function of time and pattern characteristics. We found that BPII single crystals can be achieved on patterned regions whose lateral dimensions are equal to or larger than 10 μm, consistent with our measurements of the BPII-correlation length. This newly acquired understanding of the role of surfaces on the formation of BPs is then used to design processes that permit formation of macroscopically large mono-domain, single-crystal BPs by relying on significantly reduced patterned areas (only part of the area is patterned), a feature that could benefit the applications of this intriguing class of materials.

correlation length↗
NASA NTRS2009

Evaluating Effectiveness of Modeling Motion System Feedback in the Enhanced Hess Structural Model of the Human Operator

In order to use the Hess Structural Model to predict the need for certain cueing systems, George and Cardullo significantly expanded it by adding motion feedback to the model and incorporating models of the motion system dynamics, motion cueing algorithm and a vestibular system. This paper proposes a methodology to evaluate effectiveness of these innovations by performing a comparison analysis of the model performance with and without the expanded motion feedback. The proposed methodology is composed of two stages. The first stage involves fine-tuning parameters of the original Hess structural model in order to match the actual control behavior recorded during the experiments at NASA Visual Motion Simulator (VMS) facility. The parameter tuning procedure utilizes a new automated parameter identification technique, which was developed at the Man-Machine Systems Lab at SUNY Binghamton. In the second stage of the proposed methodology, an expanded motion feedback is added to the structural model. The resulting performance of the model is then compared to that of the original one. As proposed by Hess, metrics to evaluate the performance of the models include comparison against the crossover models standards imposed on the crossover frequency and phase margin of the overall man-machine system. Preliminary results indicate the advantage of having the model of the motion system and motion cueing incorporated into the model of the human operator. It is also demonstrated that the crossover frequency and the phase margin of the expanded model are well within the limits imposed by the crossover model.

Zaychik, Kirill↗
DOE OSTI2021

Magnetic ground state of the one-dimensional ferromagnetic chain compounds M (NCS) 2 (thiourea) 2 (M=Ni,Co)

The magnetic properties of the two isostructural molecule-based magnets— Ni ( NCS ) 2 ( thiourea ) 2 , S = 1 [ thiourea = SC ( NH 2 ) 2 ] and Co ( NCS ) 2 ( thiourea ) 2 , S = 3 / 2 —are characterized using several techniques in order to rationalize their relationship with structural parameters and to ascertain magnetic changes caused by substitution of the spin. Zero-field heat capacity and muon-spin relaxation measurements reveal low-temperature long-range ordering in both compounds, in addition to Ising-like ( D < 0 ) single-ion anisotropy ( D Co ~ - 100 K, D Ni ~ - 10 K). Crystal and electronic structure, combined with dc-field magnetometry, affirm highly quasi-one-dimensional behavior, with ferromagnetic intrachain exchange interactions J Co ≈ + 4 K and J Ni ~ + 100 K and weak antiferromagnetic interchain exchange, on the order of J ' ~ - 0.1 K. Furthermore, electron charge- and spin-density mapping reveals through-space exchange as a mechanism to explain the large discrepancy in J -values despite, from a structural perspective, the highly similar exchange pathways in both materials. Both species can be compared to the similar compounds M Cl 2 ( thiourea ) 4 , M = Ni(II) (DTN) and Co(II) (DTC), where DTN is known to harbor two magnetic-field-induced quantum critical points. Direct comparison of DTN and DTC with the compounds studied here shows that substituting the halide Cl - ion for the NCS - ion results in a dramatic change in both the structural and magnetic properties.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Crystallographic Characterization of Extraterrestrial Materials by Energy-Scanning X-ray Diffraction

We have continued our long-term project using X-ray diffraction to characterize a wide range of extraterrestrial samples. The stationary sample method with polychromatic X-rays is advantageous because the irradiated area of the sample is always same and fixed, meaning that all diffraction spots occur from the same area of the sample, however, unit cell parameters cannot be directly obtained by this method though they are very important for identification of mineral and for determination of crystal structures. In order to obtain the cell parameters even in the case of the sample stationary method, we apply energy scanning of a micro-beam of monochromatic SR at SPring-8.

Hagiya, Kenji↗
DOE OSTI2022

Simulation and characterization of cation disorder in ZnGeP 2

New optoelectronic materials are needed for improving the efficiency and reliability of devices such as solar cells. Cation ordering presents one means of controlling optoelectronic properties while introducing potential to also diversify the mineral constituents of electronic devices; however, the mechanisms of ordering are not yet well understood. To better understand cation ordering in a system integratable with current devices, we assess short- and long-range order parameters of ZnGeP 2 , a material closely lattice matched to Si. Structures are simulated using cluster-based Monte Carlo and first-principles calculations to compare structural distortions, periodicity, and local coordination environments in ZnGeP 2 to experimental data both from the literature and presented here. Comparing order parameters, we relate the transition in order parameters of ZnGeP 2 to that of ZnGeP 2 , discuss the reduction of band gaps with disorder, and show that traditional structural characterization alone is insufficient for understanding order in ZnGeP 2 .

14 SOLAR ENERGY↗
NASA NTRS1989

Controlling flexible structures with second order actuator dynamics

The control of flexible structures for those systems with actuators that are modeled by second order dynamics is examined. Two modeling approaches are investigated. First a stability and performance analysis is performed using a low order finite dimensional model of the structure. Secondly, a continuum model of the flexible structure to be controlled, coupled with lumped parameter second order dynamic models of the actuators performing the control is used. This model is appropriate in the modeling of the control of a flexible panel by proof-mass actuators as well as other beam, plate and shell like structural numbers. The model is verified with experimental measurements.

Inman, Daniel J.↗
NASA NTRS1984

Diffused junction p(+)-n solar cells in bulk GaAs. II - Device characterization and modelling

The photovoltaic characteristics of p(+)-n junction solar cells fabricated on bulk GaAs by an open tube diffusion technique are presented in detail. Quantum efficiency measurements were analyzed and compared to computer simulations of the cell structure in order to determine material parameters such as diffusion length, surface recombination velocity and junction depth. From the results obtained it is projected that proper optimization of the cell parameters can increase the efficiency of the cells to close to 20 percent.

Keeney, R.↗
DOE OSTI2021

A Comparison of Order-Disorder in Several Families of Cubic Oxides

Order-disorder on both cation and oxygen sites is a hallmark of fluorite-derived structures, including pyrochlores. Ordering can occur on long- and short-range scales and can result in persistent metastable states. In various cubic oxide systems, different types of disorder are seen. The purpose of this paper is to review and compare the types and energetics of order-disorder phenomena in several families of cubic oxides having pyrochlore, weberite, defect fluorite, perovskite, rocksalt, and spinel structures. The goal is to better understand how structure, composition, and thermodynamic parameters (enthalpy and entropy) determine the feasibility of different competing ordering processes and structures in these diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Program for User-Friendly Management of Input and Output Data Sets

A computer program manages large, hierarchical sets of input and output (I/O) parameters (typically, sequences of alphanumeric data) involved in computational simulations in a variety of technological disciplines. This program represents sets of parameters as structures coded in object-oriented but otherwise standard American National Standards Institute C language. Each structure contains a group of I/O parameters that make sense as a unit in the simulation program with which this program is used. The addition of options and/or elements to sets of parameters amounts to the addition of new elements to data structures. By association of child data generated in response to a particular user input, a hierarchical ordering of input parameters can be achieved. Associated with child data structures are the creation and description mechanisms within the parent data structures. Child data structures can spawn further child data structures. In this program, the creation and representation of a sequence of data structures is effected by one line of code that looks for children of a sequence of structures until there are no more children to be found. A linked list of structures is created dynamically and is completely represented in the data structures themselves. Such hierarchical data presentation can guide users through otherwise complex setup procedures and it can be integrated within a variety of graphical representations.

Klimeck, Gerhard↗