Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “elastic crystal”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Confirming X-ray Parametric Down Conversion by Time-Energy Correlation

We present measurements of X-ray Parametric Down Conversion at the Advanced Photon Source synchrotron facility. Using an incoming pump beam at 22 keV, we observe the simultaneous, elastic emission of down-converted photon pairs generated in a diamond crystal. The pairs are detected using high count rate silicon drift detectors with low noise. Production by down-conversion is confirmed by measuring time-energy correlations in the detector signal, where photon pairs within an energy window ranging from 10 to 12 keV are only observed at short time differences. By systematically varying the crystal misalignment and detector positions, we obtain results that are consistent with the constant total of the down-converted signal. Our maximum rate of observed pairs was 130 /hour, corresponding to a conversion efficiency for the down-conversion process of 5.3±0.5×10 -13 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Electric-field-induced crossover of polarization reversal mechanisms in Al 1–x Sc x N ferroelectrics

Scandium-doped aluminum nitride, Al 1–x Sc x N, represents a new class of displacive ferroelectric materials with high polarization and sharp hysteresis along with high-temperature resilience, facile synthesizability and compatibility with standard CMOS fabrication techniques. The fundamental physics behind the transformation of unswitchable piezoelectric AlN into switchable Al–Sc–N ferroelectrics depends upon important atomic properties such as local structure, dopant distributions and the presence of competing mechanism of polarization switching in the presence of an applied electric-field that have not been understood. We computationally synthesize Al 1–x Sc x N to quantify the inhomogeneity of Sc distribution and phase segregation, and characterize its crystal and electronic structure as a function of Sc-doping. Nudged elastic band calculations of the potential energy surface and quantum molecular dynamics simulations of direct electric-field-driven ferroelectric switching reveal a crossover between two polarization reversal mechanisms—inhomogeneous nucleation-and-growth mechanism originating near Sc-rich regions in the limit of low applied fields and nucleation-limited-switching in the high-field regime. Finally, understanding polarization reversal pathways for these two mechanisms as well as the role of local Sc concentration on activation barriers provides design rules to identify other combinations of dopant elements, such as Zr, Mg etc. to synthesize superior AlN-based ferroelectric materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Structural and magnetic transitions in the planar antiferromagnet Ba 4 Ir 3 O 10

We report the structural and magnetic ground state properties of the monoclinic compound barium iridium oxide Ba 4 Ir 3 O 10 using a combination of resonant x-ray scattering, magnetometry, and thermodynamic techniques. Magnetic susceptibility exhibits a pronounced antiferromagnetic transition at T N ≈ 25 K, a weaker anomaly at T S ≈ 142 K, and strong magnetic anisotropy at all temperatures. Resonant elastic x-ray scattering experiments reveal a second order structural phase transition at T S and a magnetic transition at T N . Both structural and magnetic superlattice peaks are observed at L = half integer values. The magnetization anomaly at T S implies the presence of magnetoelastic coupling, which conceivably facilitates the symmetry lowering. Mean field critical scattering is observed above T S . The magnetic structure of the antiferromagnetic ground state is discussed based on the measured magnetic superlattice peak intensity. Furthermore, our study not only presents essential information for understanding the intertwined structural and magnetic properties in Ba 4 Ir 3 O 10 but also highlights the necessary ingredients for exploring novel ground states with octahedra trimers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Defect-induced electronic smectic state at the surface of nematic materials

Due to the intertwining between electronic nematic and elastic degrees of freedom, lattice defects and structural inhomogeneities commonly found in crystals can have a significant impact on the electronic properties of nematic materials. Here, we show that defects commonly present at the surface of crystals generally shift the wave-vector of the nematic instability to a non-zero value, resulting in an incommensurate electronic smectic phase. Such a smectic state onsets above the bulk nematic transition temperature and is localized near the surface of the sample. We argue that this effect may explain not only recent observations of a modulated nematic phase in iron-based superconductors, but also several previous puzzling experiments that reported signatures consistent with nematic order before the onset of a bulk structural distortion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

X-ray Parametric Down Conversion at the APS Synchrotron

We present measurements of X-ray Parametric Down Conversion at the Advanced Photon Source synchrotron facility. We use an incoming pump beam at 22 keV to observe the simultaneous, elastic emission of down-converted photon pairs generated in a diamond crystal. The pairs are detected using high count rate silicon drift detectors with low noise. Production by down-conversion is confirmed by measuring time-energy correlations in the detector signal, where photon pairs within an energy window ranging from 10 to 12 keV are only observed at short time differences. By systematically varying the crystal misalignment and detector positions, we obtain results that are consistent with the constant total of the down-converted signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Subsurface Stress Fields in FCC Single Crystal Anisotropic Contacts

Single crystal superalloy turbine blades used in high pressure turbomachinery are subject to conditions of high temperature, triaxial steady and alternating stresses, fretting stresses in the blade attachment and damper contact locations, and exposure to high-pressure hydrogen. The blades are also subjected to extreme variations in temperature during start-up and shutdown transients. The most prevalent high cycle fatigue (HCF) failure modes observed in these blades during operation include crystallographic crack initiation/propagation on octahedral planes, and non-crystallographic initiation with crystallographic growth. Numerous cases of crack initiation and crack propagation at the blade leading edge tip, blade attachment regions, and damper contact locations have been documented. Understanding crack initiation/propagation under mixed-mode loading conditions is critical for establishing a systematic procedure for evaluating HCF life of single crystal turbine blades. This paper presents analytical and numerical techniques for evaluating two and three dimensional subsurface stress fields in anisotropic contacts. The subsurface stress results are required for evaluating contact fatigue life at damper contacts and dovetail attachment regions in single crystal nickel-base superalloy turbine blades. An analytical procedure is presented for evaluating the subsurface stresses in the elastic half-space, based on the adaptation of a stress function method outlined by Lekhnitskii. Numerical results are presented for cylindrical and spherical anisotropic contacts, using finite element analysis (FEA). Effects of crystal orientation on stress response and fatigue life are examined. Obtaining accurate subsurface stress results for anisotropic single crystal contact problems require extremely refined three-dimensional (3-D) finite element grids, especially in the edge of contact region. Obtaining resolved shear stresses (RSS) on the principal slip planes also involves considerable post-processing work. For these reasons it is very advantageous to develop analytical solution schemes for subsurface stresses, whenever possible.

Arakere, Nagaraj K.↗
DOE OSTI2025

Inelastic deformation of diamond single crystals shock compressed to multimegabar stresses: Wave profile calculations

As the archetypal strong solid, the response of diamond shock compressed to multimegabar stresses is important for fundamental science and for numerical simulations of wave profiles for applications in high energy density physics experiments. Previous experiments and analysis have shown that the commonly used hydrodynamic assumption is invalid for diamond shock compressed to stresses below melt and an elastic–inelastic description is needed. Here, we present a phenomenological material model for calculating wave profiles in shock compressed diamond single crystals that incorporates this description. Also, to support the modeling effort, we carried out wave profile measurements on shock compressed diamond single crystals at the Sandia Z facility to augment previous measurements. Wave profiles for [100] and [111] diamond calculated using the material model provide a good match to the elastic–inelastic response (observed two-wave structure) measured at ∼325 and ∼360 GPa. Furthermore, the calculated peak stresses for single (overdriven) waves provide a good match to the measured Hugoniot states for stresses reaching ∼700 GPa, which is near melting conditions. The present results show that the diamond single crystal response at multimegabar shock stresses is characteristic of a brittle solid—pressure-dependent strength and strength loss due to inelastic deformation.

Deformation↗
DOE OSTI2025

Soft phonon and the central peak at the cubic-to-tetragonal phase transition in SrTiO 3

The continuous displacive phase transition in SrTiO 3 near 𝑇 𝑐 ≈105 K features a central elastic peak in neutron-scattering investigations at temperatures above 𝑇 𝑐 , i.e., before the corresponding soft phonon mode is overdamped upon cooling. The origin of this central peak is still not understood. Here, in this work, we report an inelastic x-ray scattering investigation of the cubic-to-tetragonal phase transition in SrTiO 3 . We compare quantitatively measurements of the soft phonon mode on two differently grown samples and discuss the findings regarding results from thermodynamic and transport probes such as specific heat and thermal conductivity. Furthermore, we use inelastic x-ray scattering to perform elastic scans with both high momentum and milli-electronvolt energy-resolution and, thus, are able to separate elastic intensities of the central peak from low-energy quasielastic phonon scattering. Our results indicate that the evolution of the soft mode is similar in both samples though the intensities of the central peak differ by a factor of four. Measurements revealing anisotropic correlation lengths on cooling towards 𝑇 𝑐 , indicate that local properties of the crystals to which collective lattice excitations are insensitive are likely at the origin of the central elastic line in SrTiO 3 .

anharmonic lattice dynamics↗
DOE OSTI2022

Ultrafast visualization of incipient plasticity in dynamically compressed matter

Plasticity is ubiquitous and plays a critical role in material deformation and damage; it inherently involves the atomistic length scale and picosecond time scale. A fundamental understanding of the elastic-plastic deformation transition, in particular, incipient plasticity, has been a grand challenge in high-pressure and high-strain-rate environments, impeded largely by experimental limitations on spatial and temporal resolution. Here, we report femtosecond MeV electron diffraction measurements visualizing the three-dimensional (3D) response of single-crystal aluminum to the ultrafast laser-induced compression. We capture lattice transitioning from a purely elastic to a plastically relaxed state within 5 ps, after reaching an elastic limit of ~25 GPa. Our results allow the direct determination of dislocation nucleation and transport that constitute the underlying defect kinetics of incipient plasticity. Large-scale molecular dynamics simulations show good agreement with the experiment and provide an atomic-level description of the dislocation-mediated plasticity.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Investigarion of the effects of a quantum dot crystal geometry on its brillouin spectrum

We develop a theoretical model and carry out simulation of Brillouin spectrum of three-dimensional (3D) quantum dot (QD) arrays with a high order of 3D periodicity, i.e. quantum dot crystals (QDC). The phonon spectrum of Ge/Si QDC is found from the numerical solution of the elasticity equation for the whole structure. The developed approach is valid for any QD shape and regimentation and allows to include disorder in consider at ion.

quantum dot arrays quantum dot crystal raman spect↗
DOE OSTI2022

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatial description of dislocation nucleation in the shock response of single-crystal aluminum

Nonequilibrium molecular dynamics simulations of shock loaded single-crystal Al in the $\langle$100$\rangle$, $\langle$110$\rangle$, $\langle$111$\rangle$, and $\langle$123$\rangle$ orientations are conducted to study elastic and plastic shockwave formation and details associated with dislocation activity. A computer vision-based approach is implemented to capture the presence of dislocations and describe their spatial characteristics in the zone of nucleation behind the propagating shockwave. The methodology developed relies on the sequences of images extracted during shock loading that show dislocation activity within a cross section of the sample. Results reveal that the spacing between activated slip systems is orientation dependent and exhibits a modest reduction for the $\langle$100$\rangle$ and $\langle$111$\rangle$ orientations as shock pressure increases. Comparisons are made to existing theoretical models. Such relationships between shock pressure and dislocation activity, extracted from molecular dynamics simulations, can be used to inform higher length scale simulations or modeling of dislocation-based plasticity during shock.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW) x Zr y (TaTi) 1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW) 85 Zr 7.5 (TaTi) 7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. Furthermore, this alloy shows identical cyclic deformation characteristics during uniaxial < 100 > loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Micromechanical Fields Associated with Irregular Deformation Twins in Magnesium

Understanding and controlling the development of deformation twins is paramount for engineering strong and stable hexagonal close-packed (HCP) Mg alloys. Actual twins are often irregular in boundary morphology and twin crystallography, deviating from the classical picture commonly used in theory and simulation. In this work, the elastic strains and stresses around irregular twins are examined both experimentally and computationally to gain insight into how twins develop and the microstructural features that influence their development. A nanoprecession electron diffraction (N-PED) technique is used to measure the elastic strains within and around a $\left\{ {10\overline{1}2} \right\}$ tensile twin in AZ31B Mg alloy with nm scale resolution. A full-field elasto-viscoplastic fast Fourier transform (EVP-FFT) crystal plasticity model of the same sub-grain and irregular twin structure is employed to understand and interpret the measured elastic strain fields. The calculations predict spatially resolved elastic strain fields in good agreement with the measurement, as well as all the stress components and the dislocation density fields generated by the twin, which are not easily obtainable from the experiment. The model calculations find that neighboring twins, several twin thicknesses apart, have little influence on the twin-tip micromechanical fields. Furthermore, this work reveals that irregularity in the twin-tip shape has a negligible effect on the development of the elastic strains around and inside the twin. Importantly, the major contributor to these micromechanical fields is the alignment of the twinning shear direction with the twin boundary.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Effects of a high mean stress on the high cycle fatigue life of PWA 1480 and correlation of data by linear elastic fracture mechanics

High-cycle fatigue tests using 5-mm-diameter smooth specimens were performed on the single crystal alloy PWA 1480 (001 axis) at 70F (room temperature) in air and at 100F (538C) in vacuum (10 to the -6 power torr). Tests were conducted at zero mean stress as well as at high tensile mean stress. The results indicate that, although a tensile mean stress, in general, reduces life, the reduction in fatigue strength, for a given mean stress at a life of one million cycles, is much less than what is predicted by the usual linear Goodman plot. Further, the material appears to be significantly more resistant to mean stress effects at 1000F than at 70F. Metallographic examinations of failed specimens indicate that failures in all cases are initiated from micropores of sizes of the order of 30 to 40 microns. Since the macroscopic stress-strain response in all cases was observed to be linear elastic, linear elastic fracture mechanics (LEFM) analyses were carried out to determine the crack growth curves of the material assuming that crack initiation from a micropore (a sub o = 40 microns) occurs very early in life. The results indicate that the calculated crack growth rates at an R (defined as the ratio between minimum stress to maximum stress) value of zero are approximately the same at 70F as at 1000F. However, the calculated crack growth rates at other R ratios, both positive and negative, tend to be higher at 70F than at 1000F. Calculated threshold effects at large R values tend to be independent of temperature in the temperature regime studied. They are relatively constant with increasing R ratio up to a value of about 0.6, beyond which the calculated threshold stress intensity factor range decreases rapidly with increasing R ratios.

Majumdar, S.↗
DOE OSTI2023

Atomistic insight into the ferroelastic post-stishovite transition by high-pressure single-crystal X-ray diffraction

Abstract The post-stishovite transition is a classic pseudo-proper typed ferroelastic transition with a symmetry-breaking spontaneous strain. This transition has been studied using high-pressure spontaneous strains, optic modes, and elastic moduli (Cij) based on the Landau modeling, but its atomistic information and structural distortion remain poorly understood. Here we have conducted synchrotron single-crystal X-ray diffraction measurements on stishovite crystals up to 75.3 GPa in a diamond-anvil cell. Analysis of the data reveals atomic positions, bond lengths, bond angles, and variations of SiO6 octahedra across the transition at high pressure. Our results show that the O coordinates split at ~51.4 GPa, where the apical and equatorial Si-O bond lengths cross over, the SiO6 octahedral distortion vanishes, and the SiO6 octahedra start to rotate about the c axis. Moreover, distortion mode analysis shows that an in-plane stretching distortion (GM1+ mode) occurs in the stishovite structure at high pressure while a rotational distortion (GM2+ mode) becomes dominant in the post-stishovite structure. These results are used to correlate with elastic moduli and Landau parameters (symmetry-breaking strain e1–e2 and order parameter Q) to provide atomistic insight into the ferroelastic transition. When the bond lengths of two Si-O bonds are equal due to the contribution from the GM1+ stretching mode, C11 converges with C12, and the shear wave VS1[110] polarizing along [110] and propagating along [110] vanishes. Values of e1–e2 and Q are proportional to the SiO6 rotation angle from the occurrence of the GM1+ rotational mode in the post-stishovite structure. Our results on the pseudo-proper type transition are also compared with that for the proper type in albite and improper type in CaSiO3 perovskite. The symmetry-breaking strain, in all these types of transitions, arises as the primary effect from the structural angle (such as SiO6 rotation or lattice constant angle) and its relevant distortion mode in the low-symmetry ferroelastic phase.

Geochemistry & Geophysics↗
DOE OSTI2022

Nematic Colloidal Micro‐Robots as Physically Intelligent Systems

Abstract Physically intelligent micro‐robotic systems exploit information embedded in micro‐robots, their colloidal cargo, and their milieu to interact, assemble, and form functional structures. Nonlinear anisotropic fluids such as nematic liquid crystals (NLCs) provide untapped opportunities to embed interactions via their topological defects, complex elastic responses, and ability to dramatically restructure in dynamic settings. Here a four‐armed ferromagnetic micro‐robot is designed and fabricated to embed and dynamically reconfigure information in the nematic director field, generating a suite of physical interactions for cargo manipulation. The micro‐robot shape and surface chemistry are designed to generate a nemato‐elastic energy landscape in the domain that defines multiple modes of emergent, bottom‐up interactions with passive colloids. Micro‐robot rotation expands the ability to sculpt interactions; the energy landscape around a rotating micro‐robot is dynamically reconfigured by complex far‐from‐equilibrium dynamics of the micro‐robot's companion topological defect. These defect dynamics allow transient information to be programmed into the domain and exploited. Robust micro‐robotic manipulation strategies are demonstrated that exploit these diverse modes of nemato‐elastic interaction to achieve cargo docking, transport, release, and assembly of complex reconfigurable structures at multi‐stable sites. Such structures are of great interest to future developments of LC‐based advanced optical device and micro‐manufacturing in anisotropic environments.

Yao, Tianyi↗
DOE OSTI2020

Needle-Like Ferroelastic Domains in Individual Ferroelectric Nanoparticles

Superior structural, physical and electronic properties make ferroelectric nanocrystals essential in enabling a range of next-generation devices. Ferroelectric responses are determined by crystal structure and domain morphology. The ability to reversibly displace, create and annihilate elastic domains is critical to device applications. Whereas electric-field control has been demonstrated for ferroelectric 180° surface domain walls and vortices, similar control of ferroelastic domains and domain boundaries within individual nanocrystals remains challenging. Using controlled external compressive and tensile axial stress, deterministic and reversible control of highly mobile ferroelastic domains and axial polarization in three dimensions is demonstrated in this study. While many studies exist on ferroelastic domains in thin films and bulk, little is known about ferroelastic interactions at the single nanoparticle level, especially involving domain boundaries. Through combining Bragg coherent X-ray diffractive imaging and Landau theory, strain gradients in individual BaTiO3 nanocrystals are shown to stabilize needle-like ferroelastic twin domains. These domains are highly labile under applied axial stress, producing a locally enhanced electric polarization mediated by a ferroelectric phase transition. The efficacy of Bragg coherent X-ray diffractive imaging in studying in operando domains in three-dimensions is demonstrated, while synergy with theory provides a paradigm for domain boundary engineering and potential for nanoscale functional devices.

36 MATERIALS SCIENCE↗