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Micro-breccia, igneous rocks and lunar fines elastic properties at ambient conditions and as function of pressure, discussing near surface mare region models
Materials design aims to identify the material features that provide optimal properties for various engineering applications, such as aerospace, automotive, and naval. One of the important but challenging problems for materials design is to discover multiple polycrystalline microstructures with optimal properties. This paper proposes an end-to-end artificial intelligence (AI)-driven microstructure optimization framework for elastic properties of materials. In this work, the microstructure is represented by the Orientation Distribution Function (ODF) that determines the volume densities of crystallographic orientations. The framework was evaluated on two crystal systems, cubic and hexagonal, for Titanium (Ti) in Joint Automated Repository for Various Integrated Simulations (JARVIS) database and is expected to be widely applicable for materials with multiple crystal systems. The proposed framework can discover multiple polycrystalline microstructures without compromising the optimal property values and saving significant computational time.
Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness. However their analytical expressions are typically difficult to derive from atomistic data, and depend strongly on modeling choices. This work presents a neural network-based equation learner which combines customized activation functions and connection-based pruning to discover parsimonious, closed-form equations for surface elasticity from atomistic simulations. Applying the method to seven face-centered cubic (FCC) metals, our equation learner uncovers interpretable equations that describe both low-Miller index and high-Miller index surface properties, capturing long-tail property distributions accurately. The discovered expressions are decoupled into two components: a universal, geometry-driven orientation function, and material-specific baseline coefficients. We find that lower-order properties such as surface tension are fundamentally geometry dependent, while higher-order properties such as surface stress and elasticity show more complex geometry and material dependence. We also relate material dependent coefficients to bulk properties, forming a clear map from bulk material properties to surface elasticity. Overall, this approach demonstrates that interpretable neurosymbolic machine learning can bridge the gap between atomistic simulations and physical laws, enabling the discovery of generalizable structure–property relationships for materials science phenomena such as surface elasticity.
Three different multiscale models, based on the method of cells (generalized and high fidelity) micromechanics models were developed and used to predict the elastic properties of C/C-SiC composites. In particular, the following multiscale modeling strategies were employed: Concurrent multiscale modeling of all phases using the generalized method of cells, synergistic (two-way coupling in space) multiscale modeling with the generalized method of cells, and hierarchical (one-way coupling in space) multiscale modeling with the high fidelity generalized method of cells. The three models are validated against data from a hierarchical multiscale finite element model in the literature for a repeating unit cell of C/C-SiC. Furthermore, the multiscale models are used in conjunction with classical lamination theory to predict the stiffness of C/C-SiC plates manufactured via a wet filament winding and liquid silicon infiltration process recently developed by the German Aerospace Institute.
REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.
This paper presents the optimization of the structural parameters of tetragonal and orthorhombic crystals α-LiNH{sub 2} and α-NaNH{sub 2} and computation of elastic constants and flexibility coefficients using the all-electron implementation of the Gaussian and augmented plane wave density functional method. The obtained elastic constants satisfy all conditions of mechanical stability of LiNH{sub 2} and α-NaNH{sub 2} crystals. From the viewpoint of elastic properties, α-LiNH{sub 2} crystal is isotropic, while α-NaNH{sub 2} crystal is rather anisotropic. Anisotropy under compression in α-NaNH{sub 2} crystal is higher than that under shear. The former is brittle, the latter is more plastic.
Structural application of advanced composite filamentary materials requires lamination of the basic orthotropic plies into angle-ply laminates. This article reviews the effect on elastic properties of orientation dispersion. The conventional constitutive relations are recast in a homologous form to account for uniform orientation dispersion by addition of a single parameter. Graphical results are presented to show the behavior of the most important advanced composite materials. The results are directly useful for estimating effects of manufacturing inaccuracy and for design of partially oriented reinforced structures.
Tungsten is a promising material and has potential use as battery anode. Tungsten nanowires are gaining attention from researchers all over the world for this wide field of application. In this paper, we investigated effect of temperature and geometric parameters (diameter and aspect ratio) on elastic properties of Tungsten nanowire. Aspect ratios (length to diameter ratio) considered are 8:1, 10:1, and 12:1 while diameter of the nanowire is varied from 1-4 nm. For 2 nm diameter sample (aspect ratio 10:1), temperature is varied (10 K ~ 1500 K) to observe elastic behavior of Tungsten nanowire under uniaxial tensile loading. EAM potential is used for molecular dynamic simulation. We applied constant strain rate of 10{sup 9} s{sup −1} to deform the nanowire. Elastic behavior is expressed through stress vs. strain plot. We also investigated the fracture mechanism of tungsten nanowire and radial distribution function. Investigation suggests peculiar behavior of Tungsten nanowire in nano-scale with double peaks in stress vs. strain diagram. Necking before final fracture suggests that actual elastic behavior of the material is successfully captured through atomistic modeling.
Deeply subducted carbonates likely cause low-degree melting of the upper mantle and thus play an important role in the deep carbon cycle. However, direct seismic detection of carbonate-induced partial melts in the Earth’s interior is hindered by our poor knowledge on the elastic properties of carbonate melts. Here we report the first experimentally determined sound velocity and density data on dolomite melt up to 5.9 GPa and 2046 K by in-situ ultrasonic and sink-float techniques, respectively, as well as first-principles molecular dynamics simulations of dolomite melt up to 16 GPa and 3000 K. Using our new elasticity data, the calculated V P /V S ratio of the deep upper mantle (~180–330 km) with a small amount of carbonate-rich melt provides a natural explanation for the elevated V P /V S ratio of the upper mantle from global seismic observations, supporting the pervasive presence of a low-degree carbonate-rich partial melt (~0.05%) that is consistent with the volatile-induced or redox-regulated initial melting in the upper mantle as argued by petrologic studies. This carbonate-rich partial melt region implies a global average carbon (C) concentration of 80–140 ppm. by weight in the deep upper mantle source region, consistent with the mantle carbon content determined from geochemical studies.
The results obtained from previously conducted molecular dynamics analysis of silicon carbide (-SiC (6H, 4H, & 2H-SiC), -SiC (3C SiC)), silicon and boron nitride, were utilized as inputs in the MAC/GMC micromechanics software to model and evaluate the elastic properties of three-phase SiC/BN/SiC and four-phase SiC/BN/Si/SiC composites. This method of analysis eliminates the need for back-calculation of the apparent properties of the base constituents from the measured ceramic matrix composites properties. The multiscale models are validated against the available data in literature.
Linear strain measurements are presented for two lunar basalts, 14310,82 and 71055,15 and one breccia, 15498,23 to 5 kb hydrostatic pressure. Compressional and shear acoustic velocities to 5 kb are also presented for the basalts, 14310,82 and 71055,15. These elastic properties, along with geological, seismological and rock mechanics considerations are consistent with a model of the structure of the Taurus-Littrow valley as follows, a thin surface regolith overlying a fractured mixture of basalt flows and ejecta material which in turn overlies a coherent breccia of highland ejecta debris.
We have performed sound velocity and unit cell volume measurements of three synthetic, ultrafine micro/nanocrystalline grossular samples up to 50 GPa using Brillouin spectroscopy and synchrotron X-ray diffraction. The samples are characterized by average grain sizes of 90 nm, 93 nm and 179 nm (hereinafter referred to as samples Gr90, Gr93, and Gr179, respectively). The experimentally determined sound velocities and elastic properties of Gr179 sample are comparable with previous measurements, but slightly higher than those of Gr90 and Gr93 under ambient conditions. However, the differences diminish with increasing pressure, and the velocity crossover eventually takes place at approximately 20–30 GPa. The X-ray diffraction peaks of the ultrafine micro/nanocrystalline grossular samples significantly broaden between 15–40 GPa, especially for Gr179. The velocity or elasticity crossover observed at pressures over 30 GPa might be explained by different grain size reduction and/or inhomogeneous strain within the individual grains for the three grossular samples, which is supported by both the pressure-induced peak broadening observed in the X-ray diffraction experiments and transmission electron microscopy observations. The elastic behavior of ultrafine micro/nanocrystalline silicates, in this case, grossular, is both grain size and pressure dependent.
This project evaluates the ability to derive elastic material properties for novel additively manufactured carbon-polymer matrix materials. Initially stress-strain equilibrium equations were thought to be sufficient to characterize the elastic region of material performance. However, initial test data shows the cured material behaves nonlinearly in the elastic region. To properly determine the elastic performance, additional strain data must be collected in future testing. This paper discusses the initial test data, methods and models used to describe nonlinear elasticity, and the determination of mean elastic material properties, such as Lame’s constants, using the stress-strain equilibrium equations.
The oxide known as LLZO, with nominal composition Li 7 La 3 Zr 2 O 12 , is a promising solid electrolyte for Li-based batteries due to its high Li-ion conductivity and chemical stability with respect to lithium. Solid electrolytes may also enable the use of metallic Li anodes by serving as a physical barrier that suppresses dendrite initiation and propagation during cycling. Prior linear elasticity models of the Li electrode/solid electrolyte interface suggest that the stability of this interface is highly dependent on the elastic properties of the solid separator. For example, dendritic suppression is predicted to be enhanced as the electrolyte s shear modulus increases. In the present study a combination of first-principles calculations, acoustic impulse excitation measurements, and nanoindentation experiments are used to determine the elastic constants and moduli for highconductivity LLZO compositions based on Al and Ta doping. The calculated and measured isotropic shear moduli are in good agreement and fall within the range of 56-61 GPa. These values are an order of magnitude larger than that for Li metal and far exceed the minimum value ( 8.5 GPa) believed to be necessary to suppress dendrite initiation. These data suggest that LLZO exhibits sufficient stiffness to warrant additional development as a solid electrolyte for Li batteries.
An analytical model for the realistic representation of a woven fabric reinforced composite is presented in this paper. The approach uses a variable cross-section geometric model in order to achieve geometric compatibility at the yarn cross-over regions. Admissible displacement and stress fields are used to determine bounds on the fabric elastic properties. The approach adopted enables the determination of the complete three-dimensional woven fabric composite properties. The in-plane fabric properties obtained through this approach have been compared with results obtained from other approaches existing in the literature. Also, comparisons made with available experimental data indicate good agreement.
Phyllosilicate minerals, due to their sheets structure and morphology, are known to cause anisotropy in bulk rock properties and make the bulk rock more compliant. Accurately characterizing the micromechanical behavior of phyllosilicate minerals from laboratory observations, which eventually translates to the bulk rock behavior, is still challenging due to their fine-grained nature. Recent advances in atomistic simulations open the possibility of theoretically investigating such mineral mechanical behavior. We compare the elastic properties of biotites recovered by spherical nanoindentation with those predicted from density functional theory (DFT) simulations to investigate to what extent theoretical predictions reproduce actual phyllosilicate properties. Spherical nanoindentation was conducted using schist rocks from Poorman Formation, South Dakota, USA, to recover continuous indentation stress-strain curves. Loading in the layer-normal orientation shows an average indentation modulus (M) of about 35 GPa, while loading in the layer-parallel orientation gives a higher average of about 95 GPa. To facilitate comparison, the elastic stiffness constants (cij) determined from DFT were converted to indentation modulus (M) using solutions proposed in this study. The majority of the nanoindentation modulus results are below the values inferred from the simulation results representing ideal defect-free minerals. We suggest that crystal defects present at the nano-scale, potentially ripplocations, are the dominant cause of the lower indentation modulus recovered from nanoindentation compared to those inferred from DFT simulations. Results highlight the importance of acknowledging the defects that exist down to the nano-scale as it modifies the mechanical properties of phyllosilicates compared to its pure defect-free form.
Abstract The physical mechanisms governing slow earthquakes remain unknown, as does the relationship between slow and regular earthquakes. To investigate the mechanism(s) of slow earthquakes and related quasi‐dynamic modes of fault slip we performed laboratory experiments on simulated fault gouge in the double direct shear configuration. We reproduced the full spectrum of slip behavior, from slow to fast stick slip, by altering the elastic stiffness of the loading apparatus ( k ) to match the critical rheologic stiffness of fault gouge ( k c ). Our experiments show an evolution from stable sliding, when k > k c , to quasi‐dynamic transients when k ~ k c , to dynamic instabilities when k < k c . To evaluate the microphysical processes of fault weakening we monitored variations of elastic properties. We find systematic changes in P wave velocity ( V p ) for laboratory seismic cycles. During the coseismic stress drop, seismic velocity drops abruptly, consistent with observations on natural faults. In the preparatory phase preceding failure, we find that accelerated fault creep causes a V p reduction for the complete spectrum of slip behaviors. Our results suggest that the mechanics of slow and fast ruptures share key features and that they can occur on same faults, depending on frictional properties. In agreement with seismic surveys on tectonic faults our data show that their state of stress can be monitored by V p changes during the seismic cycle. The observed reduction in V p during the earthquake preparatory phase suggests that if similar mechanisms are confirmed in nature high‐resolution monitoring of fault zone properties may be a promising avenue for reliable detection of earthquake precursors.
Structural application of advanced composite filamentary materials requires lamination of the basic orthotropic plies into angle-ply laminates. The resulting elastic and strength properties depend on the pattern of orientation and are influenced by inevitable errors and inaccuracy in placement of the angle plies. Reviewed is the effect on elastic properties of orientation dispersion. The conventional constitutive relations are recast in a homologous form to account for orientation dispersion by addition of a single parameter. Graphical results are presented to show the behavior of the most important advanced composite materials. The results are directly useful for estimating effects of manufacturing inaccuracy and for design of partially oriented reinforced structures.