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DOE OSTI2025

Elastic constants in monocrystalline tungsten under quasi-hydrostatic pressures to 11.3 GPa

Compressional (P) and shear (S) wave velocities of tungsten single crystals along the [100] and [110] directions were measured using ultrasonic interferometry at room temperature up to 11.3 GPa. Least-squares fitting of $V$$^{[100]}_{P}$, $V$$^{[100]}_{S}$, $V$$^{[110]}_{P}$, and pressure to finite strain (FS) equations yields the elastic constants: C 11 = 523.5(5) GPa, C 12 = 205.1(32) GPa, and C 44 = 160.8(4) GPa, along with their respective pressure derivatives: $C$$^{′}_{11}$ = 6.20(2), $C$$^{′}_{12}$ = 3.35(1), and $C$$^{′}_{44}$ = 1.65(6). Using the Voigt–Reuss–Hill approximation, the elastic moduli were derived as K S0 = 311.2(22) GPa and G 0 = 160.2(7)GPa, along with their respective pressure derivatives: $K$$^{′}_{S0}$ = 4.30(4) and $G$$^{′}_{0}$ = 1.56(1). The Debye temperature of tungsten was determined to be 380.7(8) K, showing good agreement with previous calorimetric measurements. The elastic anisotropy increases slightly from 1.01(1) at ambient pressure to 1.03(1) at 11.3 GPa, suggesting that tungsten remains nearly isotropic under compression. Poisson's ratio slightly increased from 0.281(3) to 0.288(3) with pressure. Additionally, Pugh's ratio decreased from 0.512(4) to 0.494(4), while Pettifor's ratio increased from 0.148(10) to 0.175(10) as pressure reached 11.3 GPa. These results suggest that tungsten is weakly ductile compared to the critical thresholds for ductile behavior (i.e., Pugh's ratio <0.6 and Pettifor's ratio >0, indicating ductile behavior), but that its ductility increases marginally under pressure.

Wang, Ran [Stony Brook University, NY (United Stat↗

DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Water-Weakening and Time-Dependent Deformation of Organic-Rich Chalks

Abstract The Ghareb Formation is a shallowly buried porous chalk in southern Israel that is being considered as a host rock for a geologic nuclear waste repository. Setup and operation of a repository will induce significant mechanical, hydrological and chemical perturbations in the Ghareb. Developing a secure repository requires careful characterization of the rock behavior to different loads. To characterize hydromechanical behavior of the Ghareb, several short- and long-term deformation experiments were conducted. Hydrostatic loading tests were conducted both dry and water-saturated, using different setups to measure elastic properties, time-dependent behavior, and permeability. A set of triaxial tests were conducted to measure the elastic properties and rock strength under differential loading at dry and water-saturated conditions. The hydrostatic tests showed the Ghareb began to deform inelastically around 12–15 MPa, a relatively low effective pressure. Long-term permeability measurements demonstrated that permeability declined with increasing effective pressure and was permanently reduced by ~ 1 order of magnitude after unloading pressure. Triaxial tests showed that water saturation significantly degrades the rock properties of the Ghareb, indicating water-weakening is a significant risk during repository operation. Time-dependent deformation is observed during hold periods of both the hydrostatic and triaxial tests, with deformation being primarily visco-plastic. The rate of deformation and permeability loss is strongly controlled by the effective pressure as well. Additionally, during holds of both hydrostatic and triaxial tests, it is observed that when water-saturated, radial strain surpassed axial strain when above effective pressures of 13–20 MPa. Thus, deformation anisotropy may occur in situ during operations even if the stress conditions are hydrostatic when above this pressure range.

58 GEOSCIENCES↗

DOE OSTI2023

Photoluminescence of Cr 3+ in β-Ga 2 O 3 and (Al 0.1 Ga 0.9 ) 2 O 3 under pressure

The effects of pressure on single crystals of Cr-doped gallium oxide (β-Ga 2 O 3 :Cr 3+ ) and aluminum gallium oxide [(Al 0.1 Ga 0.9 ) 2 O 3 ] were examined by measuring the wavelength shift in the spectral R lines. Photoluminescence (PL) spectra of these materials were collected from samples in diamond anvil cells at pressures up to 9 GPa. The β-Ga 2 O 3 :Cr 3+ R lines were found to shift linearly under hydrostatic pressure. The (Al 0.1 Ga 0.9 ) 2 O 3 R lines also show a linear shift but the R 1 line shifted less than for β-Ga 2 O 3 :Cr 3+ . The ratio of R 2 to R 1 peak areas vs pressure is dominated by nonradiative recombination. X-ray diffraction measurements of (Al 0.1 Ga 0.9 ) 2 O 3 indicate that its equation of state is similar to that of β-Ga 2 O 3 . β-Ga 2 O 3 :Cr 3+ was examined under non-hydrostatic conditions by using mineral oil as a pressure transmitting medium. Similar to the case in ruby, the R 1 line is much more sensitive to non-hydrostatic stress than R 2 . Spatially resolved PL of a sample at 8 GPa in mineral oil showed significant variations in the R 1 emission wavelength. Furthermore, these results suggest that the R 1 line can serve as a sensitive probe of alloy composition and non-hydrostatic stress, while the R 2 line is insensitive to these perturbations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cosmological constraints from the Planck cluster catalogue with DES shear profiles and Chandra observations

We present cosmological constraints from the Planck PSZ2 cosmological cluster sample, using weak-lensing shear profiles from Dark Energy Survey (DES) data and X-ray observations from the Chandra telescope for the mass calibration. We compute hydrostatic mass estimates for all clusters in the PSZ2 sample with a scaling relation between their Sunyaev-Zeldovich signal and X-ray derived hydrostatic mass, calibrated with the Chandra data. We introduce a method to correct these masses with a hydrostatic mass bias using shear profiles from wide-field galaxy surveys. We simultaneously fit the number counts of the PSZ2 sample and the mass calibration with the DES data, finding $Ω_\text{m}=0.312^{+0.018}_{-0.024}$, $σ_8=0.777\pm 0.024$, $S_8\equiv σ_8 \sqrt{Ω_\text{m} / 0.3}=0.791^{+0.023}_{-0.021}$, and $(1-b)=0.844^{+0.055}_{-0.062}$ for our baseline analysis when combined with BAO data. When considering a hydrostatic mass bias evolving with mass, we find $Ω_\text{m}=0.353^{+0.025}_{-0.031}$, $σ_8=0.751\pm 0.023$, and $S_8=0.814^{+0.019}_{-0.020}$. We verify the robustness of our results by exploring a variety of analysis settings, with a particular focus on the definition of the halo centre used for the extraction of shear profiles. We compare our results with a number of other analyses, in particular two recent analyses of cluster samples obtained from SPT and eROSITA data that share the same mass calibration data set. We find that our results are in overall agreement with most late-time probes, in very mild tension with CMB results (1.6$σ$), and in significant tension with results from eROSITA clusters (2.9$σ$). We confirm that our mass calibration is consistent with the eROSITA analysis by comparing masses for clusters present in both Planck and eROSITA samples, eliminating it as a potential cause of tension.

Aymerich, G. [Orsay, IAS; AIM, Saclay] (ORCID:0009↗

DOE OSTI2025

Dislocation nano-hydrides in nickel: Nucleation, evolution and effects on dislocation behaviors

Nano-hydrides have been predicted to precipitate at the core of edge dislocations in the Ni-H system, a mechanism that may promote hydrogen embrittlement. However, nano-hydride nucleation, growth, and effects on dislocation behavior have seldom been explored. This work combines molecular dynamics grand canonical Monte Carlo (MD-GCMC) simulations and continuum modeling to uncover a wide range of phenomena linked to dislocation nano-hydrides. Simulations reveal that nano-hydrides can be stabilized at dislocation cores with all character angles, including screw segments, due to the hydrostatic stresses around the cores of the Shockley partials. Nano-hydride nucleation takes place in these regions, and growth is dictated by the character angle θ of the perfect dislocation. The equilibrium stacking fault width d eq varies dynamically to increase the local hydrostatic stress field and facilitate the formation of the nano-hydride, forming a constriction-like feature and leading to three distinct behaviors: d eq decreases for θ > 30°, d eq remains unchanged for θ = 30°, and d eq increases for θ < 30°. Remote hydrostatic and Escaig stresses are also shown to influence the nucleation stage, implying stress concentrations such as those ahead of crack tips may facilitate nano-hydride precipitation. Moreover, we identify a new hydrogen-induced 60° dislocation reaction that emits a Shockley partial on a conjugate plane, with potential implications for twin nucleation. Testable predictions from this study are then used to reinterpret previous results from the literature. In conclusion, these findings provide a comprehensive framework to assess nano-hydride formation and evolution at dislocations in nickel and other face-centered cubic metals, with important implications to hydrogen embrittlement.

Dislocations↗

DOE OSTI2022

A high accuracy/resolution spectral element/Fourier–Galerkin method for the simulation of shoaling non-linear internal waves and turbulence in long domains with variable bathymetry

A high-order hybrid continuous-Galerkin numerical method, designed for the simulation of non-linear, non -hydrostatic internal waves and turbulence in long computational domains with complex bathymetry, is presented. The spatial discretization in the non-periodic wave-propagating directions, utilizes the nodal spectral element method. Such a high-order element-based discretization allows the highly accurate representation of complex domain geometry along with the flexibility of concentrating resolution in areas of interest. Under the assumption of the normal-to-isobath propagation of non-linear internal waves, a third periodic direction is incorporated via a Fourier-Galerkin discretization. The distinct non-hydrostatic nature of non-linear internal waves and, any instabilities and turbulence therein, necessitates the numerically challenging solution of the pressure Poisson problem. A defining feature of this work is the application of a domain decomposition approach, combined with block-Jacobi/deflation-based preconditioning to the pressure Poisson problem. Such a combined approach is particularly suitable for the long high aspect-ratio complex domains of interest and enables the efficient high-accuracy reproduction of the non-hydrostatic dynamics of non-linear internal waves. Implementation details are also described in the context of the stability of the solver and its parallelization strategy. A series of benchmarks of increasing complexity demonstrate the robustness of the flow solver. The benchmarks culminate with the three-dimensional simulation of a convectively breaking mode-one non-linear internal wave over a realistic South-China-Sea bathymetric transect and background current/stratification profiles.

Deflation↗

DOE OSTI2024

Deviatoric stress-induced metallization, layer reconstruction and collapse of van der Waals bonded zirconium disulfide

In contrast to two-dimensional (2D) monolayer materials, van der Waals layered transition metal dichalcogenides exhibit rich polymorphism, making them promising candidates for novel superconductor, topological insulators and electrochemical catalysts. Here, we highlight the role of hydrostatic pressure on the evolution of electronic and crystal structures of layered ZrS2. Under deviatoric stress, our electrical experiments demonstrate a semiconductor-to-metal transition above 30.2 GPa, while quasi-hydrostatic compression postponed the metallization to 38.9 GPa. Both X-ray diffraction and Raman results reveal structural phase transitions different from those under hydrostatic pressure. Under deviatoric stress, ZrS2 rearranges the original ZrS6 octahedra into ZrS8 cuboids at 5.5 GPa, in which the unique cuboids coordination of Zr atoms is thermodynamically metastable. The structure collapses to a partially disordered phase at 17.4 GPa. These complex phase transitions present the importance of deviatoric stress on the highly tunable electronic properties of ZrS2 with possible implications for optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Weak Lensing Mass Calibration of the ACT DR5 Galaxy Clusters with the DES Year 3 Weak Lensing Data

We use weak gravitational lensing measurements from Year 3 Dark Energy Survey data to calibrate the masses of 443 galaxy clusters selected via the Sunyaev-Zel'dovich effect from Atacama Cosmology Telescope Data Release 5 maps of the cosmic microwave background. We incorporate redshift and SZ measurements for individual clusters into a hierarchical model for the stacked lensing signals and perform Bayesian analyses to constrain the hydrostatic mass bias of the clusters. Our treatment of systematic uncertainties includes a prescription for measuring and accounting for the weak lensing boost factor, consideration of a miscentering effect, as well as marginalization over uncertainties in the source galaxy photometric redshift distributions and shear calibration. The resultant constraints on the normalization of the mass-observable relation have a precision of approximately 7%, with the mean WL halo mass of M $_{500c}$ = 5.4 × 10$^{14}$ M $_{⊙}$. We measure the bias between the true cluster mass and the mass estimated from the SZ signal based on an X-ray-calibrated scaling relation assuming hydrostatic equilibrium, to be 1 - b = 0.74$^{+0.06}$ $_{-0.05}$ over the full sample. When splitting the clusters into high (z = 0.43-0.70) and low (z = 0.15-0.43) redshift bins, we measure 1 - b = 0.58$^{+0.06}$ $_{-0.05}$ and 0.81$^{+0.08}$ $_{-0.06}$, respectively. When introducing additional freedom in redshift and mass to the hydrostatic bias model, we find that 1 - b decreases with redshift (with the power law of -1.8$^{+0.5}$ $_{-0.6}$, 99.95% confidence), consistent with findings from other recent studies, while we do not find any significant trend in mass. We also demonstrate that our result is robust against various systematics such as a scale cut, priors on baryonic and miscentering parameters, and degree of scatter in mass-observable relation. The weak-lensing mass calibration presented in this study will be a useful tool for using the ACT clusters as probes of astrophysics, and as a step towards using their abundance as a cosmological probe.

Shin, T. [Carnegie Mellon U.] (ORCID:0000000263895↗

DOE OSTI2025

Constraining gas motion and non-thermal pressure beyond the core of the Abell 2029 galaxy cluster with XRISM

We report on a detailed spectroscopic study of the gas dynamics and hydrostatic mass bias of the galaxy cluster Abell 2029, utilizing high-resolution observations from XRISM Resolve. Abell 2029, known for its cool core and relaxed X-ray morphology, provides an excellent opportunity to investigate the influence of gas motions beyond the central region. Expanding upon prior studies that revealed low turbulence and bulk motions within the core, our analysis covers regions out to the scale radius $R_{2500}$ (670 kpc) based on three radial pointings extending from the cluster center toward the northern side. We obtain accurate measurements of bulk and turbulent velocities along the line of sight. The results indicate that non-thermal pressure accounts for no more than 2% of the total pressure at all radii, with a gradual decrease outward. The observed radial trend differs from many numerical simulations, which often predict an increase in non-thermal pressure fraction at larger radii. These findings suggest that deviations from hydrostatic equilibrium are small, leading to a hydrostatic mass bias of around 2% across the observed area.

X-rays: galaxies: clusters↗

DOE OSTI2023

Figuring Out Gas & Galaxies in Enzo (FOGGIE). VI. The Circumgalactic Medium of L * Galaxies Is Supported in an Emergent, Nonhydrostatic Equilibrium

The circumgalactic medium (CGM) is often assumed to exist in or near hydrostatic equilibrium, with the regulation of accretion and the effects of feedback treated as perturbations to a stable balance between gravity and thermal pressure. We investigate global hydrostatic equilibrium in the CGM using four highly resolved L* galaxies from the Figuring Out Gas & Galaxies in Enzo (FOGGIE) project. The FOGGIE simulations were specifically targeted at fine spatial and mass resolution in the CGM (Δx ≲ 1 kpc h –1 and M ≃ 200M ⊙ ). We develop a new analysis framework that calculates the forces provided by thermal pressure gradients, turbulent pressure gradients, ram pressure gradients of large-scale radial bulk flows, centrifugal rotation, and gravity acting on the gas in the CGM. Thermal and turbulent pressure gradients vary strongly on scales of ≲5 kpc throughout the CGM. Thermal pressure gradients provide the main supporting force only beyond ~0.25R 200 , or ~50 kpc at z = 0. Within ~0.25R 200 , turbulent pressure gradients and rotational support provide stronger forces than thermal pressure. More generally, we find that global equilibrium models are neither appropriate nor predictive for the small scales probed by absorption line observations of the CGM. Local conditions generally cannot be derived by assuming a global equilibrium, but an emergent global equilibrium balancing radially inward and outward forces is obtained when averaging over the nonequilibrium local conditions on large scales in space and time. Approximate hydrostatic equilibrium holds only at large distances from galaxies, even when averaging out small-scale variations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Portable self-contained pressure testing manifold and associated methods

A portable, case-enclosed pressure test manifold, configured to support both pneumatic and hydrostatic pressure testing, and comprising a downstream fluid path (e.g., a system test gauge, a ball valve, a system test port, a system relief valve, and other components/piping) and an upstream fluid path (e.g., a low-pressure gauge, a high-pressure gauge, and other components/piping). A regulator and/or the ball valve selectively operate the downstream fluid path, defining a hydrostatic pressure testing path, to receive a liquid; and the upstream fluid path in combination with the downstream fluid path, defining a pneumatic pressure testing path, to receive a gas. Manifold components are pressure rated based on use and are ASME Code B31.3 compliant. A flexible hose connects with either of the pneumatic pressure testing path and the hydrostatic pressure testing path of the manifold. The case includes parking receptables and a carrying handle configured to stow the hose during transport.

Milholland, Roger A.↗

DOE OSTI2025

X-ray diffraction strains in laser-ablated aluminum, nickel, sodium, and invar: Pressures to 475 GPa

Dynamically compressed materials in longitudinal waves are described by two physical models: hydrostatic pressure, with equal, normal, principal stresses or material uniaxially strained in the wave propagation direction. These models are disparate, so experimental comparisons and evaluations are important. Polycrystalline material in a state of hydrostatic pressure will have no eccentricity of x-ray-diffracted Debye–Scherrer rings. A general three-dimensional solution of Bragg diffracted x rays based on principal crystallographic strains in the compression wave was found. The distortion of x-ray diffraction beams has been used for strain measurements; the analysis developed incorporates a strained reciprocal lattice and the incident x-ray beam. Strain-distorted Polanyi surfaces form an annulus of compression with an ellipsoid of revolution in reciprocal space, which is intersected by Ewald's sphere for Bragg diffraction. The in situ measurements for strain describe nanosecond diffraction evaluated using two planes, (hkl) and (h′k′l′), both in the same crystallographic phase. Diffraction from Al, Ni, Na, and Invar quantifies the compression axial strains in these materials: The compression axial ratios are 0.65, 1.05, 0.88, and 1.58 at pressures of 291, 402, 409, and 367 GPa for the respective materials. Crystal structure transformations with homogeneous pressurized stresses, mandating equal normal strains, should not be anticipated to agree with heterogeneous, uniaxially strained, and sheared crystalline phases. Measurements support in-plane strains increasing with pressure, p , in fcc and hcp aluminum as ε 22 = −0.21 p /TPa.

Alloys↗

DOE OSTI2024

Design, Modeling, and Control of a Hardware-in-the-Loop Testbed for Off-Road Vehicles

This paper presents the design, modeling, and control of a hardware-in-the-loop (HIL) testbed for off-road vehicles. The proposed HIL testbed employs a transient hydrostatic dynamometer to load a diesel engine to emulate any loading cycles of a wheel loader, which is a representative off-road vehicle. A fully validated wheel loader model is used to calculate the engine load, including both the drive and work functions. Besides, iterative learning control (ILC) has been designed for the loading torque tracking of the hydrostatic dynamometer to ensure accurate emulation of real-world operation scenarios. The developed HIL testbed is used to demonstrate more than 26% energy benefits of automated wheel loaders through systematic optimization compared with human-operated wheel loaders. As a result, this HIL testbed serves as a robust platform for advancing research and development across various off-road vehicles, including excavators, tractors, and harvesters.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement

Junctions are discontinuities in flat grain boundaries that arise in all polycrystalline materials and are thought to play important roles in the response of a grain boundary network to thermal and mechanical loads. A key open question concerns the mechanisms by which solute segregation to junctions impacts properties of the grain boundary. Here, in this work, we investigate the influence of grain boundary facet junctions on solute embrittlement, and we present an analytical model that uses the hydrostatic stress field contributed by dislocations at multiple junctions to describe these effects. Specifically, we study junctions between {112} facets of various lengths in Au $\langle111\rangle$ Σ3 tilt grain boundaries. Copper and silver solutes are employed to determine if the effect of junctions on solute segregation and embrittlement is dependent on size relative to the host. Combined, atomistic simulation data and the analytical model show that Cu and Ag have opposite segregation responses to junctions due to the sign of the hydrostatic stress field induced by junctions. However, a positive shift in the embrittling potency is computed near junctions regardless of solute type or the stress state of the segregation site. Hence, for the conditions studied, junctions consistently shift the energetic landscape towards embrittlement.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Geocatalytically generated methane from low-maturity coal and shale source rocks at low temperatures (80–120 °C) over 52 months

Geocatalytic methanogenesis has been proposed to contribute to methane generation from low-maturity coal and shale source rocks. This study contributes further evidence for geocatalytic methanogenesis from low-maturity source rocks based on long-term experiments lasting up to 52 months. Samples from the Upper Devonian New Albany Shale (R o 0.54 %) and Springfield Coal No. 2 (Pennsylvanian; R o 0.54 %) were heated in glass tubes at 80, 100, and 120 °C for 52 months. Sample aliquots from the Upper Cretaceous Second White Specks Formation (R o 0.42 %) were heated in gold tubes at 80 and 100 °C for 42 months at elevated hydrostatic pressures of 100 to 300 MPa. The product gases — methane (CH 4 ) and carbon dioxide (CO 2 ) — were collected and quantified, and gas yields were corrected for leakage from imperfectly closed pores in samples during heating. The results show that longer heating produced more CH 4 . The average CH 4 yields from New Albany Shale and Springfield Coal No. 2 are 0.47 and 3.0 μmol CH 4 per gram of total organic carbon (TOC) over 52 months of heating. Elevated hydrostatic pressure caused lower CH 4 yields from the Second White Specks Formation (3.82 to 1.20 μmol g –1 TOC), suggesting that pressure can retard methanogenesis. Maceral type critically controls the methanogenesis potential of low-maturity coal and shale source rocks. Finally, results of this study provide important insights to the origin of natural gas in low-maturity sedimentary basins.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2023

E-beam-enhanced solid-state mechanical amorphization of α-quartz: Reduced deformation barrier via localized excess electrons as network modifiers

Under hydrostatic pressure, α-quartz (α-SiO 2 ) undergoes solid-state mechanical amorphization wherein the interpenetration of [SiO 4 ] 2- tetrahedra occurs and the material loses crystallinity. This phase transformation requires a high hydrostatic pressure of 14GPa because the repulsive forces resulting from the ionic nature of the Si–O bonds prevent the severe distortion of the atomic configuration. Herein, we experimentally and computationally demonstrate that e-beam irradiation changes the nature of the interatomic bonds in α-quartz and enhances the solid-state mechanical amorphization at nanoscale. Specifically, during in situ uniaxial compression, a larger permanent deformation occurs in α-quartz submicron pillars compressed during e-beam irradiation than in those without e-beam irradiation. Microstructural analysis reveals that the large permanent deformation under e-beam irradiation originates from the enhanced mechanical amorphization of α-quartz and the subsequent viscoplastic deformation of the amorphized region. Further, atomic-scale simulations suggest that the delocalized excess electrons introduced by e-beam irradiation move to highly distorted atomic configurations and alleviate the repulsive force, thus reducing the barrier to the solid-state mechanical amorphization. In conclusion, these findings deepen our understanding of electron–matter interactions and can be extended to new glass forming and processing technologies at nano- and microscale.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗