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DOE OSTI2024

Correction to: Imaging Light–Induced Migration of Dislocations in Halide Perovskites with 3D Nanoscale Strain Mapping

Owing to an error in properly normalizing the reconstruction phase data into atomic displacements, the strain values that we used to calculate the root mean squared local strain, ε rms , and to calculate the fraction of the crystals more strain than 1%, f, quoted in the original paper, are roughly one order of magnitude too large. This error was only discovered recently whilst performing further analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Voltage control of magnetism in Fe3-xGeTe2/In2Se3 van der Waals ferromagnetic/ferroelectric heterostructures

Abstract We investigate the voltage control of magnetism in a van der Waals (vdW) heterostructure device consisting of two distinct vdW materials, the ferromagnetic Fe 3- x GeTe 2 and the ferroelectric In 2 Se 3 . It is observed that gate voltages applied to the Fe 3- x GeTe 2 /In 2 Se 3 heterostructure device modulate the magnetic properties of Fe 3- x GeTe 2 with significant decrease in coercive field for both positive and negative voltages. Raman spectroscopy on the heterostructure device shows voltage-dependent increase in the in-plane In 2 Se 3 and Fe 3- x GeTe 2 lattice constants for both voltage polarities. Thus, the voltage-dependent decrease in the Fe 3- x GeTe 2 coercive field, regardless of the gate voltage polarity, can be attributed to the presence of in-plane tensile strain. This is supported by density functional theory calculations showing tensile-strain-induced reduction of the magnetocrystalline anisotropy, which in turn decreases the coercive field. Our results demonstrate an effective method to realize low-power voltage-controlled vdW spintronic devices utilizing the magnetoelectric effect in vdW ferromagnetic/ferroelectric heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain

Ammonia affords dense storage for renewable energy as a fungible liquid fuel, provided it can be efficiently synthesized from hydrogen and nitrogen. In this work, the catalysis of ammonia synthesis was computationally explored beyond the Sabatier limit by dynamically straining a ruthenium crystal (±4%) at the resonant frequencies (10 2 to 10 5+ Hz) of N 2 surface dissociation and hydrogenation. Density functional theory calculations at different strain conditions indicated that the energies of NH x surface intermediates and transition states scale linearly, allowing the description of ammonia synthesis at a continuum of strain conditions. A microkinetic model including multiple sites and surface diffusion between step and Ru(0001) terrace sites of varying ratios for nanoparticles of differing size revealed that dynamic strain yields catalytic ammonia synthesis conversion and turnover frequency comparable to industrial reactors (400°C, 200 atm) but at lower temperature (320°C) and an order of magnitude lower pressure (20 atm).

10 SYNTHETIC FUELS↗

DOE OSTI2021

Volumetric and shear strain localization throughout triaxial compression experiments on rocks

Deformation localization is a widely observed, but rarely quantified process in the crust. Recent observations suggest that the localization of seismicity and fracture networks can help identify the approach to catastrophic failure. Here, we quantify the localization processes of the volumetric and deviatoric strain components in twelve triaxial compression experiments imaged with X-ray tomography. We capture three-dimensional images of the rock cores during triaxial compressing toward failure, and then calculate the local strain components using digital volume correlation. The divergence and curl of the incremental displacement vector field provide the volumetric and deviatoric components of the strain field. We quantify localization using the proportion of the rock occupied by high magnitudes of the volumetric and deviatoric strains, and the Gini coefficient of these high magnitude strains, which measures the deviation from a uniform process. We find that the vast majority, but not all, of the experiments experience strain localization toward failure. The rocks typically experience their maximum degree of strain localization not immediately preceding failure, but on average at 90% of the failure stress. The volumetric strain tends to localize more than the deviatoric strain. Finally, these observations support using the localization of the volumetric strain, along with the deviatoric strain, to identify the evolution of the precursory phase preceding earthquakes.

58 GEOSCIENCES↗

DOE OSTI2021

Effect of Mechanical Deformation on the Dielectric Electric Field in Dynamic Umbilical Cables

Wave energy converter (WEC) systems have unique umbilical cable design requirements compared to conventional marine designs. Due to their dynamic nature, WEC umbilical cables are required to handle increased loads and larger motions over longer deployment scenarios. However, the life expectancy of dynamic umbilical cables is predominantly analyzed for mechanical fatigue, with little consideration given to the effect of mechanical stress on the response of the dielectric as it has been previously assumed that the non-polymeric components will fail prior to the polymeric components. In this work, we explore the effects of mechanical bending on the concentration of the electric field in the insulation of a conceptual three-core dynamic umbilical cable to determine the limiting requirements for life expectancy. A conceptual industrial schematic of a medium voltage dynamic umbilical cable was used as the basis for the WEC system under study. Simulations on the dynamic umbilical cable were performed using COMSOL Multiphysics®. Mechanical loads up to the calculated limit (2.64 m minimum bend radius or 388 kN transverse load) were applied to the dynamic umbilical in a step-wise fashion with one end of the umbilical cable fixed. One-way coupling in three-dimensions was conducted by first determining the engineering strains, then using the engineering strains as the initial condition for determination of the Green-Lagrange strains, and lastly calculating the electric field in the deformed dielectric. Based upon the input load, deformation of the dielectric at the minimum bend radius produced an increase in the electric field of more than 12% when compared to the undeformed umbilical cable, which may lead to dielectric breakdown of the insulation prior to mechanical failure of the umbilical cable.

Spencer, Mychal P.↗

DOE OSTI2023

A Denoising Autoencoder for Improved Kikuchi Pattern Quality and Indexing in Electron Backscatter Diffraction

The rapid collection and indexing of electron diffraction patterns as produced via electron backscatter diffraction (EBSD) has enabled crystallographic orientation and structural determination, as well as additional property-determining strain and dislocation density information with increasing speed, resolution, and efficiency. Pattern indexing quality is reliant on the noise of the collected electron diffraction patterns, which is often convoluted by sample preparation and data collection parameters. EBSD acquisition is sensitive to many factors and thus can result in low confidence index (CI), poor image quality (IQ), and improper minimization of fit, which can result in noisy datasets and misrepresent the microstructure. In an attempt to enable both higher speed EBSD data collection and enable greater orientation fit accuracy with noisy datasets, an image denoising autoencoder was implemented to improve pattern quality. Here, we show that EBSD data processed through the autoencoder results in a higher CI, IQ, and a more accurate degree of fit. In addition, using denoised datasets in HR-EBSD cross correlative strain analysis can result in reduced phantom strain from erroneous calculations due to the increased indexing accuracy and improved correspondence between collected and simulated patterns.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Elastic Solutions to 2D Plane Strain Problems: Nonlinear Contact and Settlement Analysis for Shallow Foundations

The classical Neumann boundary value problem of an isotropic, homogeneous elastic half-plane under plane strain conditions is readdressed as the limiting case of the fully three-dimensional problem. Analytical solutions of the stress and strain tensors are obtained by taking the limit from known three-dimensional solutions. It is shown that the displacement fields for the plane strain problem are not well defined. A small number of simple expressions are developed, which provide a general solution for linearly-varying traction over arbitrary regions on the boundary. A simple, efficient, and rapidly convergent algorithm is developed which uses these solutions as analytic elements and provides a solution approach to the general boundary value problem. The method is verified against known solutions for Hertzian contact between parallel cylinders. Two numerical examples are presented for the analysis of shallow foundation systems. In the first, the boundary conditions are informed by analytical elastoplastic calculations and a strain influence analysis is performed and compared with the Schmertmann method. Subsequently, empirical laboratory contact traction distributions measured by Bauer et al., in both the normal and tangential directions are employed as boundary conditions for an analysis of the underlying stress field.

42 ENGINEERING↗

DOE OSTI2026

Identifying Strain Stacking Boundaries between Multiphase Domains in Atomically Thin Two-Dimensional Magnets

Stacking engineering of van der Waals materials is an important strategy to control the materials’ properties, such as electronic correlations, ferroelectricity, and layer-dependent two-dimensional magnetism. A timely testbed for the study of the latter is atomically thin chromium trihalides (CrX 3 , X = Cl, Br, I). Notably, by understanding the sliding mechanism between different stacking sequences, control of the stacking arrangement, and thus magnetic properties in CrX 3 , can be achieved. Such insight, however, is currently lacking. Here, in this study, advanced electron microscopy methods are used to identify multiple stacking sequences corresponding to different bulk phases in atomically thin CrX 3 (X = Cl and Br) down to bilayer thickness and with lateral domain sizes as small as tens of nanometers. Indications of nanometer scale transitions and interactions at the stacking boundaries are found, including a universally preferred sliding direction that is consistent with density functional theory calculations and the strain fields at lateral heterostructure boundaries. This study demonstrates the necessity to consider local stacking structures when interpreting averaged magnetic properties measured with macroscale probes. Additionally, the preferred sliding direction insight from this study provides a strategy to control stacking sequence in atomically thin CrX 3 samples during the exfoliation and sample fabrication process.

DFT calculations↗

DOE OSTI2025

Atomic-scale 3D structural dynamics and functional degradation of Pt alloy nanocatalysts during the oxygen reduction reaction

Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying, doping, and shape control to optimize the three key governing factors for ORR: geometry, local chemistry, and strain of their surface and subsurface. However, systematic optimization remains incomplete, as it requires an atomic-scale understanding of these factors and their dynamics over potential cycling, as well as their relationship to ORR activity. Here, we implement neural network-assisted atomic electron tomography to measure the 3D atomic structural dynamics and their effects on the functional degradation of PtNi alloy catalysts. Our results reveal that PtNi catalysts undergo shape changes, surface alloying, and strain relaxation during cycling, which can be effectively mitigated by Ga doping. By combining geometry, local chemistry, and strain analysis, we calculated the changes in ORR activity over thousands of cycles and observed that Ga doping leads to higher initial activity and greater stability. These findings offer a pathway to understanding 3D atomic structural dynamics and their relation to ORR activity during cycling, paving the way for the systematic design of durable, high-efficiency nanocatalysts.

Jeong, Chaehwa↗

DOE OSTI2022

Phase transitions in Zr at sub-nanosecond time scales

Here solid-solid phase transitions are investigated in Zr thin films using shock compression induced by a short laser pulse (<1 ns). Shock wave profiles are measured at free surfaces for films of different thicknesses (a few micrometers) using chirped-pulse line velocimetry with 10 ps time resolution. Experiments are performed at pressures up to ~50 GPa, which is sufficient to reach the ω and β phases under equilibrium conditions. The shock wave structures are analyzed using a general Lagrangian analysis method, which allows for the calculation of stress–strain paths and assessments of phase transition behavior. In agreement with recent short laser pulse experiments using ultra-fast x-ray diffraction, we do not find any clear evidence of the α–ω transition, though this would be expected from the phase diagram. Instead, we infer a direct transformation to a metastable β-phase at lower shock pressures (<20 GPa) and equilibrium β at higher pressures. Through the velocimetry analysis, we find α–β transformation onset times of less than ~100 ps and completion times of less than ~200 ps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers

A reference lattice, away from which elastic distortions induced by the spin texturing of two-dimensional (2D) magnets take hold, is motivated from a picture of pairwise Biot-Savart interactions among identical solenoids that either elongate or compress a (“zero-current”) spring lattice. Applied to a paradigmatic CrSiTe 3 monolayer, the reference is given by the average between the atomic positions of ferromagnetic (FM) and Néel antiferromagnetic (AFM) lattices; such an atomic disposition permits understanding structural distortions and elastic energies due to magnetism readily. Furthermore, the anisotropic speed of sound in the magnetic ground state explains an observed anisotropy of vibrational frequencies on similar magnets. Elastic stiffness constants are reported, too. Magnetic energies in four Ising structural configurations were calculated and the strain needed for those 2D magnets to undergo an AFM to FM quantum phase transition was determined as well.

density functional theory↗

DOE OSTI2025

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high-dislocation-density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation structure(s) (DDS) obtained from atomistic simulations. Our new DDS-DFXM model integrates a non-singular formulation for calculating the local strain from the DDS and an efficient geometrical optics algorithm for computing the DFXM image from the strain field. We apply the model to complex DDS obtained from a large-scale molecular dynamics simulation of compressive loading on single-crystal silicon. Simulated DFXM images exhibit prominent contrast for dislocation features between the multiple slip systems, demonstrating the potential of DFXM to resolve features from dislocation multiplication. In conclusion, the integrated DDS-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for a range of measurements across shock plasticity and the broader materials science community.

X-ray imaging↗

DOE OSTI2024

Pretest Modeling A Spent Nuclear Fuel Seismic Shake Test

The U.S. Department of Energy Spent Fuel and Waste Science and Technology (SFWST) program is planning to conduct a series of full-scale shake table tests to simulate hypothetical earthquake conditions and record the response of surrogate spent nuclear fuel (SNF) assemblies in a dry canister storage system mockup. The shake table motions will represent a range of hypothetical earthquake conditions at hypothetical locations in the continental U.S. to generally define the range of mechanical loads that SNF can be expected to experience during extended dry storage periods. This paper describes the pretest predictions made with LS-DYNA models of the mockup storage systems. The test will use two dry storage system configurations, a mockup vertical concrete cask (VCC) and a mockup horizontal storage module (HSM). The test will use a production-quality canister and basket. Within the canister will be four instrumented fuel assemblies with fuel rods containing surrogate mass and 28 instrumented dummy assemblies that are intended to match the mass and outer dimension of a fuel assembly. The finite element models include models of the VCC and HSM on the shake table to calculate the system level dynamic responses and separate single fuel assembly models to calculate stress and strain in fuel assembly components. Both types of models include nonlinear behavior like rod-to-rod contact and the ability for VCC’s to rock and slide. This paper presents the expected response of the VCC, HSM, and fuel assemblies to the shake table testing that is planned to start in April of 2024. The earthquake conditions represent seismic hazards in the 2,000-to-20,000-year return period range. The test data is expected to confirm the expectation that fuel rod cladding will remain intact, fuel assembly structural components like guide tubes will remain intact, and no significant VCC sliding or tipping will occur in the range of conditions to be tested with the shake table.

Klymyshyn, Nicholas A.↗

DOE OSTI2024

In-situ and wavelength-dependent photocatalytic strain evolution of a single Au nanoparticle on a TiO 2 film

Photocatalysis is a promising technique due to its capacity to efficiently harvest solar energy and its potential to address the global energy crisis. However, the structure–activity relationships of photocatalyst during wavelength-dependent photocatalytic reactions remains largely unexplored because it is difficult to measure under operating conditions. Here we show the photocatalytic strain evolution of a single Au nanoparticle (AuNP) supported on a TiO 2 film by combining three-dimensional (3D) Bragg coherent X-ray diffraction imaging with an external light source. The wavelength-dependent generation of reactive oxygen species (ROS) has significant effects on the structural deformation of the AuNP, leading to its strain evolution. Density functional theory (DFT) calculations are employed to rationalize the induced strain caused by the adsorption of ROS on the AuNP surface. These observations provide insights of how the photocatalytic activity impacts on the structural deformation of AuNP, contributing to the general understanding of the atomic-level catalytic adsorption process.

14 SOLAR ENERGY↗

DOE OSTI2022

Nonlinear deformation and elasticity of BCC refractory metals and alloys

Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity describes stability against infinitesimal strains, while nonlinear elasticity describes the response to finite deformations. Here, it was previously shown that uniaxial strain along [100] drives refractory metals and alloys towards mechanical instabilities. These include an extensional instability, and a symmetry-breaking orthorhombic distortion caused by a Jahn-Teller-Peierls instability that splays the cubic lattice vectors. Here we analyze these transitions in depth. Eigenvalues and eigenvectors of the Wallace tensor identify and classify linear instabilities in the presence of strain. We show that both instabilities are discontinuous, leading to discrete jumps in the lattice parameters. We provide physical intuition for the instabilities by analyzing the changes in first-principles energy, stress, bond lengths, and angles upon application of strain. Electronic band structure calculations show differential occupation of bonding and antibonding orbitals, driven by the changing bond lengths and leading to the structural transformations. Strain thresholds for these instabilities depend on the valence electron count.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Real-space imaging of periodic nanotextures in thin films via phasing of diffraction data

New properties and exotic quantum phenomena can form due to periodic nanotextures, including Moire patterns, ferroic domains, and topologically protected magnetization and polarization textures. Despite the availability of powerful tools to characterize the atomic crystal structure, the visualization of nanoscale strain-modulated structural motifs remains challenging. Here, we develop nondestructive real-space imaging of periodic lattice distortions in thin epitaxial films and report an emergent periodic nanotexture in a Mott insulator. Specifically, we combine iterative phase retrieval with unsupervised machine learning to invert the diffuse scattering pattern from conventional X-ray reciprocal-space maps into real-space images of crystalline displacements. Our imaging in PbTiO 3 /SrTiO 3 superlattices exhibiting checkerboard strain modulation substantiates published phase-field model calculations. Furthermore, the imaging of biaxially strained Mott insulator Ca 2 RuO 4 reveals a strain-induced nanotexture comprised of nanometer-thin metallic-structure wires separated by nanometer-thin Mott-insulating-structure walls, as confirmed by cryogenic scanning transmission electron microscopy (cryo-STEM). The nanotexture in Ca 2 RuO 4 film is induced by the metal-to-insulator transition and has not been reported in bulk crystals. We expect the phasing of diffuse X-ray scattering from thin crystalline films in combination with cryo-STEM to open a powerful avenue for discovering, visualizing, and quantifying the periodic strain-modulated structures in quantum materials.

Science & Technology - Other Topics↗

DOE OSTI2022

Grain‐Boundary‐Rich Noble Metal Nanoparticle Assemblies: Synthesis, Characterization, and Reactivity

Abstract Here, a comprehensive study on the synthesis, characterization, and reactivity of grain‐boundary (GB)‐rich noble metal nanoparticle (NP) assemblies is presented. A facile and scalable synthesis of Pt, Pd, Au, Ag, and Rh NP assemblies is developed, in which NPs are predominantly connected via Σ3 (111) twin GBs, forming a network. Driven by water electrolysis, the random collisions and oriented attachment of colloidal NPs in solution lead to the formation of Σ3 (111) twin boundaries and some highly mismatched GBs. This synthetic method also provides convenient control over the GB density without altering the crystallite size or GB type by varying the NP collision frequency. The structural characterization reveals the presence of localized tensile strain at the GB sites. The ultrahigh activity of GB‐rich Pt NP assembly toward catalytic hydrogen oxidation in air is demonstrated, enabling room‐temperature catalytic hydrogen sensing for the first time. Finally, density functional theory calculations reveal that the strained Σ3(111) twin boundary facilitates oxygen dissociation, drastically enhancing the hydrogen oxidation rate via the dissociative pathway. This reported large‐scale synthesis of the Σ3 (111) twin GB‐rich structures enables the development of a broad range of high‐performance GB‐rich catalysts.

Geng, Xin↗

DOE OSTI2025

Metallicity and anomalous Hall effect in epitaxially strained, atomically thin RuO 2 films

The anomalous Hall effect (AHE), a hallmark of time-reversal symmetry breaking, has been reported in rutile RuO 2 , a debated metallic altermagnetic candidate. Previously, AHE in RuO 2 was observed only in strain-relaxed thick films under extremely high magnetic fields (~50 T). Yet, in ultrathin strained films with distinctive anisotropic electronic structures, there are no reports, likely due to disorder and defects suppressing metallicity thus hindering its detection. Here, we demonstrate that ultrathin, fully strained 2 nm TiO 2 /t nm RuO 2 /TiO 2 (110) heterostructures, grown by hybrid molecular beam epitaxy, retain metallicity and exhibit a sizeable AHE at a significantly lower magnetic field (< 9 T). Density functional theory calculations reveal that epitaxial strain stabilizes a noncompensated magnetic ground state and reconfigures magnetic ordering in RuO 2 (110) thin films. These findings establish ultrathin RuO 2 as a platform for strain-engineered magnetism and underscore the transformative potential of epitaxial design in advancing spintronic technologies.

MBE↗