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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Antithermal mobility in Σ7 and Σ9 grain boundaries caused by stick-slip stagnation of ordered atomic motions about Coincidence Site Lattice atoms

Antithermal grain boundary migration is an interesting phenomenon that has been recently discovered. These grain boundaries behave opposite to what is expected of thermally activated grain boundary migration; the antithermal grain boundaries exhibit mobility that decreases with increasing temperature. Two recent studies have provided insight into important behaviors correlated with antithermal migration. O'Brien and Foiles (J Mater. Sci. Vol. 51, p. 6607–6623, 2016) demonstrated that the high mobility exhibited by an antithermal Σ7 grain boundary is enabled by ordered atomic motions. Ulomek and Mohles (Acta Mater. Vol. 103, p. 424–432, 2016) demonstrated that the thermal migration of a different Σ7 grain boundary exhibited a two-step migration process. In this work, we demonstrate that the antithermal temperature dependence exhibited by these types of grain boundaries is caused by a combination of these two discoveries. Specifically, ordered atomic motions about Coincidence Site Lattice atoms (atoms common to the lattices on either side of the grain boundary), seen by O'Brien and Foiles, are interrupted by additional thermal energy at higher temperature. This is the source of the two-step process seen by Ulomek and Mohles. This two-step process is akin to stick-slip behaviors observed in shear coupled grain boundary migration. As temperature is increased, the duration of the stagnant portion increases and the mobility decreases. This behavior is demonstrated through molecular dynamics simulations in nickel bicrystals over temperatures ranging from 100 to 1400 K for Σ7 and Σ9 grain boundaries. For these Σ7 and Σ9 grain boundaries, those that have ordered atomic mechanisms are almost exclusively antithermal, while those that do not have ordered atomic mechanisms are thermally activated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Torsional force microscopy of van der Waals moirés and atomic lattices

In a stack of atomically thin van der Waals layers, introducing interlayer twist creates a moiré superlattice whose period is a function of twist angle. Changes in that twist angle of even hundredths of a degree can dramatically transform the system’s electronic properties. Setting a precise and uniform twist angle for a stack remains difficult; hence, determining that twist angle and mapping its spatial variation is very important. Techniques have emerged to do this by imaging the moiré, but most of these require sophisticated infrastructure, time-consuming sample preparation beyond stack synthesis, or both. In this work, we show that torsional force microscopy (TFM), a scanning probe technique sensitive to dynamic friction, can reveal surface and shallow subsurface structure of van der Waals stacks on multiple length scales: the moirés formed between bi-layers of graphene and between graphene and hexagonal boron nitride (hBN) and also the atomic crystal lattices of graphene and hBN. In TFM, torsional motion of an Atomic Force Microscope (AFM) cantilever is monitored as it is actively driven at a torsional resonance while a feedback loop maintains contact at a set force with the sample surface. TFM works at room temperature in air, with no need for an electrical bias between the tip and the sample, making it applicable to a wide array of samples. It should enable determination of precise structural information including twist angles and strain in moiré superlattices and crystallographic orientation of van der Waals flakes to support predictable moiré heterostructure fabrication.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

The epitaxial growth of (1 1 1) oriented monocrystalline Si film based on a 4:5 Si-to-SiC atomic lattice matching interface

Highlights: ► A monocrystalline Si film was demonstrated by XRD to epitaxially grow on the 6H-SiC substrate. ► A 4:5 Si-to-SiC lattice matching structure was observed at the Si/SiC interface. ► The calculated value of the actual lattice mismatch is only 0.26%. ► Defects can be effectively reduced at the 4:5 Si-to-SiC lattice matching Si/SiC interface. -- Abstract: Due to a huge lattice mismatch of about 20% theoretically existing between SiC and Si, it is difficult for growing monocrystalline Si/SiC heterojunction to realize the light control of SiC devices. However, based on a 4:5 Si-to-SiC atomic lattice matching interface structure, the monocrystalline Si films were epitaxially prepared on the 6H-SiC (0 0 0 1) substrate by hot-wall chemical vapor deposition in our work. The film was characterized by X-ray diffraction analysis with only (1 1 1) orientation occurring. The X-ray rocking curves illustrated good symmetry with a full width at half maximum of 0.4339° omega. A 4:5 Si-to-SiC atomic matching structure of the Si/6H-SiC interface clearly observed by the transmission electron microscope revealed the essence of growing the monocrystalline Si film on the SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Photonic band structure of the three-dimensional {sup 88}Sr atomic lattice

Based on the narrow linewidth {sup 1} S{sub 0}-{sup 3} P{sub 1} transition of the bosonic {sup 88}Sr atom, we investigate the dispersion relation for light propagating in a three-dimensional (3D) atomic dipolar lattice. Two factors determine the presence of the photonic band gap (PBG): lattice geometry and the atomic polarization. For a two-level atomic system, the former factor plays a major role. An omnidirectional PBG is predicted in the non-Bravais diamond lattice while no PBG exists in the Bravais lattices. However, since a PBG happens around the resonant {sup 1} S{sub 0}-{sup 3} P{sub 1} line, the probe beam suffers a significant atomic absorption, which is the major drawback in Bragg scattering. We propose applying an external field to couple the atomic {sup 3} P{sub 1}-{sup 3} D{sub 1} transition so as to modify the atomic polarization of the {sup 1} S{sub 0}-{sup 3} P{sub 1} transition. In the three level {sup 1} S{sub 0}-{sup 3} P{sub 1}-{sup 3} D{sub 1} atomic system, the atomic polarization strongly affects the band structure besides the lattice geometry. Dual PBGs can exist in simple cubic and face-centered cubic lattices, but the original PBG, in the diamond lattice composed of the two-level atoms, vanishes. Meanwhile, since two PBGs can be pushed far away from the atomic resonant {sup 1} S{sub 0}-{sup 3} P{sub 1} line, the atomic absorption is significantly suppressed, which enhances the reflection efficiency in Bragg scattering.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Loss-induced phase separation and pairing for three-species atomic lattice fermions

We study the physics of a three-component Fermi gas in an optical lattice, in the presence of a three-body constraint arising due to strong three-body loss. Using analytical and numerical techniques, we show that an atomic color superfluid phase is formed in this system and undergoes phase separation between unpaired fermions and superfluid pairs. This phase separation survives well above the critical temperature, giving a clear experimental signature of the three-body constraint.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Trapping Rydberg Atoms in an Optical Lattice

Rubidium Rydberg atoms are laser excited and subsequently trapped in a one-dimensional optical lattice (wavelength 1064 nm). Efficient trapping is achieved by a lattice inversion immediately after laser excitation using an electro-optic technique. The trapping efficiency is probed via analysis of the trap-induced shift of the two-photon microwave transition 50S{yields}51S. The inversion technique allows us to reach a trapping efficiency of 90%. The dependence of the efficiency on the timing of the lattice inversion and on the trap laser power is studied. The dwell time of 50D{sub 5/2} Rydberg atoms in the lattice is analyzed using lattice-induced photoionization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Quantum Enhanced Cavity QED Interferometer with Partially Delocalized Atoms in Lattices

Herein, we propose a quantum enhanced interferometric protocol for gravimetry and force sensing using cold atoms in an optical lattice supported by a standing-wave cavity. By loading the atoms in partially delocalized Wannier-Stark states, it is possible to cancel the undesirable inhomogeneities arising from the mismatch between the lattice and cavity fields and to generate spin squeezed states via a uniform one-axis twisting model. The quantum enhanced sensitivity of the states is combined with the subsequent application of a compound pulse sequence that allows us to separate atoms by several lattice sites. This, together with the capability to load small atomic clouds in the lattice at micrometric distances from a surface, make our setup ideal for sensing short-range forces. We show that for arrays of 10 4 atoms, our protocol can reduce the required averaging time by a factor of 10 compared to unentangled lattice-based interferometers after accounting for primary sources of decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Rydberg-Rydberg interaction profile from the excitation dynamics of ultracold atoms in lattices

We propose a method for the determination of the interaction potential of Rydberg atoms. Specifically, we consider a laser-driven Rydberg gas confined in a one-dimensional lattice and demonstrate that the Rydberg atom number after a laser excitation cycle as a function of the laser detuning provides a measure for the Rydberg interaction coefficient. With the lattice spacing precisely known, the proposed scheme only relies on the measurement of the number of Rydberg atoms and thus circumvents the necessity to map the interaction potential by varying the interparticle separation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Evidence of a purely electronic two-dimensional lattice at the interface of TMD/Bi 2 Se 3 heterostructures

When 2D materials are vertically stacked, new physics emerges from interlayer orbital interactions and charge transfer modulated by the additional periodicity of interlayer atomic registry (moiré superlattice). Surprisingly, relatively little is known regarding the real-space distribution of the transferred charges within this framework. In this paper we provide the first experimental indications of a real-space, non-atomic lattice formed by interlayer coupling induced charge redistribution in vertically stacked Bi 2 Se 3 /transition metal dichalcogenide (TMD) 2D heterostructures. Robust enough to scatter 200 keV electron beams, this non-atomic lattice generates selected area diffraction patterns that correspond excellently with simulated patterns from moiré superlattices of the parent crystals suggesting their location at sites of high interlayer atomic registry. Density functional theory (DFT) predicts concentrated charge pools reside in the interlayer region, located at sites of high nearest-neighbor atomic registry, suggesting the non-atomic lattices are standalone, reside in the interlayer region, and are purely electronic.

2D materials↗
DOE OSTI2011

Quantum simulator for the Schwinger effect with atoms in bichromatic optical lattices

Ultracold atoms in specifically designed optical lattices can be used to mimic the many-particle Hamiltonian (whose effective parameters can be tuned in a wide range) describing electrons and positrons in an external electric field. This analogy facilitates the experimental simulation of (so far unobserved) fundamental quantum phenomena such as the Schwinger effect, i.e., spontaneous electron-positron pair creation out of the vacuum by a strong electric field. Such an experiment would also test nonperturbative aspects of these lattice systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Complex Density Wave Orders and Quantum Phase Transitions in a Model of Square-Lattice Rydberg Atom Arrays

In this work, we describe the zero-temperature phase diagram of a model of a two-dimensional square-lattice array of neutral atoms, excited into Rydberg states and interacting via strong van der Waals interactions. Using the density-matrix renormalization group algorithm, we map out the phase diagram and obtain a rich variety of phases featuring complex density wave orderings, upon varying lattice spacing and laser detuning. While some of these phases result from the classical optimization of the van der Waals energy, we also find intrinsically quantum-ordered phases stabilized by quantum fluctuations. These phases are surrounded by novel quantum phase transitions, which we analyze by finite-size scaling numerics and Landau theories. Our work highlights Rydberg quantum simulators in higher dimensions as promising platforms to realize exotic many-body phenomena.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

The interstitialcy diffusion in FCC copper: A molecular dynamics study

Damage of materials due to neutron irradiation occurs via energetic cascades caused by energetic primary knock-on atoms (PKA) created by the energetic neutron as it passes through the material. These cascades result in creation of Frenkel Pairs (interstitials and vacancies). The interstitials and vacancies diffuse and recombine to (I) nullify the damage when an interstitial recombines with a vacancy, (II) form interstitial clusters when two or more interstitials recombine, and (III) form vacancy clusters when several vacancies come together. The latter two processes result in change of material properties. Interstitial diffusion has reported time-scales of microseconds and vacancy diffusion has diffusion time-scales of the order of seconds. We have carried out molecular dynamics (MD) simulations of interstitial diffusion in crystal Cu to study the mechanism of diffusion. It is found that interstitialcy diffusion – wherein an interstitial displaces a lattice atom thereby making the lattice atom an interstitial – has time-scales of a few tens of pico-seconds. Therefore we propose that the “interstitialcy diffusion” mechanism could play a major part in the diffusive-recombinations of the Frenkel Pairs created during the cascade.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Atom-to-continuum methods for gaining a fundamental understanding of fracture.

This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate energy potential, the atomic J integral we developed is calculable and accurate at finite/room temperatures. In Chapter 6, we return in part to the fundamental efforts to connect material behavior at the atomic scale to that of the continuum. In this chapter, we devise theory that predicts the onset of instability characteristic of fracture/failure via atomic simulation. In Chapters 7 and 8, we describe the culmination of the project in connecting atomic information to continuum modeling. In these chapters we show that cohesive zone models are: (a) derivable from molecular dynamics in a robust and systematic way, and (b) when used in the more efficient continuum-level finite element technique provide results that are comparable and well-correlated with the behavior at the atomic-scale. Moreover, we show that use of these same cohesive zone elements is feasible at scales very much larger than that of the lattice. Finally, in Chapter 9 we describe our work in developing the efficient non-reflecting boundary conditions necessary to perform transient fracture and shock simulation with molecular dynamics.

42 ENGINEERING↗
DOE OSTI2020

Skyrmion lattice creep at ultra-low current densities

Abstract Magnetic skyrmions are well-suited for encoding information because they are nano-sized, topologically stable, and only require ultra-low critical current densities j c to depin from the underlying atomic lattice. Above j c skyrmions exhibit well-controlled motion, making them prime candidates for race-track memories. In thin films thermally-activated creep motion of isolated skyrmions was observed below j c as predicted by theory. Uncontrolled skyrmion motion is detrimental for race-track memories and is not fully understood. Notably, the creep of skyrmion lattices in bulk materials remains to be explored. Here we show using resonant ultrasound spectroscopy—a probe highly sensitive to the coupling between skyrmion and atomic lattices—that in the prototypical skyrmion lattice material MnSi depinning occurs at $${j}_{c}^{* }$$ j c * that is only 4 percent of j c . Our experiments are in excellent agreement with Anderson-Kim theory for creep and allow us to reveal a new dynamic regime at ultra-low current densities characterized by thermally-activated skyrmion-lattice-creep with important consequences for applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interplay between atomic disorder, lattice swelling and defect energy in ion-irradiation-induced amorphization of SiC

We present a combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects and defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding the fundamental driver of semiconductor radiation tolerance with experiment and theory

Space is the operating environment of a multitude of systems that our society is heavily reliant on today, however, maintaining operability there necessitates special consideration of the electronic systems' tolerance of space radiation. Electronic systems are critically dependent on the electronic properties of their semiconductor components, which are modified by space radiation with an adverse impact on the space system performance. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is poorly understood, which limits the extent to which radiation tolerance can be implemented as a design criterion. Here, to gain insight into what properties are drivers of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a broad sampling of semiconductors. To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of stepwise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points have the potential to disfavor the localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

36 MATERIALS SCIENCE↗