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At least 433 records · Page 24

Derivatives of buckling loads and vibration frequencies with respect to stiffness and initial strain parameters

A uniform variational approach to sensitivity analysis of vibration frequencies and bifurcation loads of nonlinear structures is developed. Two methods of calculating the sensitivities of bifurcation buckling loads and vibration frequencies of nonlinear structures, with respect to stiffness and initial strain parameters, are presented. A direct method requires calculation of derivatives of the prebuckling state with respect to these parameters. An adjoint method bypasses the need for these derivatives by using instead the strain field associated with the second-order postbuckling state. An operator notation is used and the derivation is based on the principle of virtual work. The derivative computations are easily implemented in structural analysis programs. This is demonstrated by examples using a general purpose, finite element program and a shell-of-revolution program.

Haftka, Raphael T.↗

On strain energy and constitutive relations for alkali metals.

An expression for the strain energy as a continuous differentiable function of the Green-Cauchy deformation tensor is obtained for the alkali metals at absolute zero temperature. The development is based on well established quantum and classical calculations of the various contributions to the crystal energy. Stress-deformation relations are next obtained. As a check on the accuracy of the strain energy, theoretical calculations of the values of the second-order elastic coefficients are obtained and compared to known experimental data. The predicted values are shown to compare quite well with the experimental values.

Eftis, J.↗

Refinements for Bragg coherent X-ray diffraction imaging: electron backscatter diffraction alignment and strain field computation

Bragg coherent X-ray diffraction imaging (BCDI) allows the 3D measurement of lattice strain along the scattering vector for specific microcrystals. If at least three linearly independent reflections are measured, the 3D variation of the full lattice strain tensor within the microcrystal can be recovered. However, this requires knowledge of the crystal orientation, which is typically attained via estimates based on crystal geometry or synchrotron microbeam Laue diffraction measurements. Presented here is an alternative method to determine the crystal orientation for BCDI measurements using electron backscatter diffraction (EBSD) to align Fe–Ni and Co–Fe alloy microcrystals on three different substrates. The orientation matrix is calculated from EBSD Euler angles and compared with the orientation determined using microbeam Laue diffraction. The average angular mismatch between the orientation matrices is less than ∼6°, which is reasonable for the search for Bragg reflections. The use of an orientation matrix derived from EBSD is demonstrated to align and measure five reflections for a single Fe–Ni microcrystal via multi-reflection BCDI. Using this data set, a refined strain field computation based on the gradient of the complex exponential of the phase is developed. This approach is shown to increase accuracy, especially in the presence of dislocations. The results demonstrate the feasibility of using EBSD to pre-align BCDI samples and the application of more efficient approaches to determine the full lattice strain tensor with greater accuracy.

42 ENGINEERING↗

Residual lattice strain in quartzites as a potential palaeo-piezometer

SUMMARY If a crystal lattice is subjected to a stress, it becomes distorted and no longer represents the ideal crystal symmetry, and if the stress introduces defects such as dislocations, some of this distortion is preserved after the applied stress is removed. In this study, we investigate lattice distortion in quartz at the micron scale with synchrotron X-ray Laue diffraction. From Laue images the local deviatoric strain tensor is derived and corresponding stresses are calculated based on elastic properties. The method is applied to metasedimentary quartzites from the Bergell Alps that were deformed at conditions of greenschist facies metamorphism. The residual palaeostrain is represented in maps of the deviatoric strain tensor components and with deviatoric strain axis pole figures. Data suggest overall shortening perpendicular to the schistosity plane but with considerable asymmetry relative to foliation and lineation, probably attributed to simple shear. Crystallographic pole figures from Laue diffraction agree with neutron diffraction and EBSD measurements and display quartz c-axes girdle distributions with maxima also perpendicular to schistosity. The method shows promise to be used as a palaeo-piezometer to unravel the stress field during tectonic deformation.

58 GEOSCIENCES↗

The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but – surprisingly – the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. The analysis of the electronic structure showed that the applied strains did not modify the shape of the Projected Density of States (PDOS) of the d-orbitals of the transition metals but only led to a shift in the energy levels. Moreover, the presence of the adsorbates on the surfaces led to negligible changes in the PDOS. Thus, the adsorption energies were a function of the Fermi energy which in turn was associated with the change of the area of the adsorption through a general linear law that was valid for all metals. Furthermore, the information in this paper allows the immediate and accurate estimation of the effect of any elastic strain on the adsorption energies of H, O, and OH in 11 transition metals with more than half-filled d-orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A unifying strain criterion for fracture of fibrous composite laminates

Fibrous composite materials, such as graphite/epoxy, are light, stiff, and strong. They have great potential for reducing weight in aircraft structures. However, for a realization of this potential, designers will have to know the fracture toughness of composite laminates in order to design damage tolerant structures. In connection with the development of an economical testing procedure, there is a great need for a single fracture toughness parameter which can be used to predict the stress-intensity factor (K(Q)) for all laminates of interest to the designer. Poe and Sova (1980) have derived a general fracture toughness parameter (Qc), which is a material constant. It defines the critical level of strains in the principal load-carryng plies. The present investigation is concerned with the calculation of values for the ratio of Qc and the ultimate tensile strain of the fibers. The obtained data indicate that this ratio is reasonably constant for layups which fail largely by self-similar crack extension.

Poe, C. C., Jr.↗

Epitaxy, exfoliation, and strain-induced magnetism in rippled Heusler membranes

Single-crystalline membranes of functional materials enable the tuning of properties via extreme strain states; however, conventional routes for producing membranes require the use of sacrificial layers and chemical etchants, which can both damage the membrane and limit the ability to make them ultrathin. Here we demonstrate the epitaxial growth of the cubic Heusler compound GdPtSb on graphene-terminated Al 2 O 3 substrates. Despite the presence of the graphene interlayer, the Heusler films have epitaxial registry to the underlying sapphire, as revealed by x-ray diffraction, reflection high energy electron diffraction, and transmission electron microscopy. The weak Van der Waals interactions of graphene enable mechanical exfoliation to yield free-standing GdPtSb membranes, which form ripples when transferred to a flexible polymer handle. Whereas unstrained GdPtSb is antiferromagnetic, measurements on rippled membranes show a spontaneous magnetic moment at room temperature, with a saturation magnetization of 5.2 bohr magneton per Gd. First-principles calculations show that the coupling to homogeneous strain is too small to induce ferromagnetism, suggesting a dominant role for strain gradients. Our membranes provide a novel platform for tuning the magnetic properties of intermetallic compounds via strain (piezomagnetism and magnetostriction) and strain gradients (flexomagnetism).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improved Displacement Transfer Functions for Structure Deformed Shape Predictions Using Discretely Distributed Surface Strains

In the formulations of earlier Displacement Transfer Functions for structure shape predictions, the surface strain distributions, along a strain-sensing line, were represented with piecewise linear functions. To improve the shape-prediction accuracies, Improved Displacement Transfer Functions were formulated using piecewise nonlinear strain representations. Through discretization of an embedded beam (depth-wise cross section of a structure along a strain-sensing line) into multiple small domains, piecewise nonlinear functions were used to describe the surface strain distributions along the discretized embedded beam. Such piecewise approach enabled the piecewise integrations of the embedded beam curvature equations to yield slope and deflection equations in recursive forms. The resulting Improved Displacement Transfer Functions, written in summation forms, were expressed in terms of beam geometrical parameters and surface strains along the strain-sensing line. By feeding the surface strains into the Improved Displacement Transfer Functions, structural deflections could be calculated at multiple points for mapping out the overall structural deformed shapes for visual display. The shape-prediction accuracies of the Improved Displacement Transfer Functions were then examined in view of finite-element-calculated deflections using different tapered cantilever tubular beams. It was found that by using the piecewise nonlinear strain representations, the shape-prediction accuracies could be greatly improved, especially for highly-tapered cantilever tubular beams.

Ko, William L.↗

Interstitial Nature of Mn 2+ Doping in 2D Perovskites

Halide perovskites doped with magnetic impurities (such as the transition metals Mn 2+ , Co 2+ , Ni 2+ ) are being explored for a wide range of applications beyond photovoltaics, such as spintronic devices, stable light-emitting diodes, single-photon emitters, and magneto-optical devices. However, despite several recent studies, there is no consensus on whether the doped magnetic ions will predominantly replace the octahedral B-site metal via substitution or reside at interstitial defect sites. Here, by performing correlated nanoscale X-ray microscopy, spatially and temporally resolved photoluminescence measurements, and magnetic force microscopy on the inorganic 2D perovskite Cs 2 PbI 2 Cl 2 , we show that doping Mn 2+ into the structure results in a lattice expansion. The observed lattice expansion contrasts with the predicted contraction expected to arise from the B-site metal substitution, thus implying that Mn 2+ does not replace the Pb 2+ sites. Photoluminescence and electron paramagnetic resonance measurements confirm the presence of Mn 2+ in the lattice, while correlated nano-XRD and X-ray fluorescence track the local strain and chemical composition. Density functional theory calculations predict that Mn 2+ atoms reside at the interstitial sites between two octahedra in the triangle formed by one Cl – and two I – atoms, which results in a locally expanded structure. These measurements show the fate of the transition metal dopants, the local structure, and optical emission when they are doped at dilute concentrations into a wide band gap semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗

Ultrafast Optically Induced Perturbation of Oxygen Octahedral Rotations in Multiferroic BiFeO 3 Thin Films

The functional properties of complex oxides, including magnetism and ferroelectricity, are closely linked to subtle structural distortions. Ultrafast optical excitations provide the means to manipulate structural features and ultimately to affect the functional properties of complex oxides with picosecond-scale precision. Here, we report that the lattice expansion of multiferroic BiFeO 3 following above-bandgap optical excitation leads to distortion of the oxygen octahedral rotation (OOR) pattern. The continuous coupling between OOR and strain was probed using time-resolved X-ray free-electron laser diffraction with femtosecond time resolution. Density functional theory calculations predict a relationship between the OOR and the elastic strain consistent with the experiment, demonstrating a route to employing this approach in a wider range of systems. Ultrafast control of the functional properties of BiFeO 3 thin films is enabled by this approach because the OOR phenomena are related to ferroelectricity, and via the Fe-O-Fe bond angles, the superexchange interaction between Fe atoms.

36 MATERIALS SCIENCE↗

Direct numerical simulations and modeling of a spatially-evolving turbulent wake

Understanding of turbulent free shear flows (wakes, jets, and mixing layers) is important, not only for scientific interest, but also because of their appearance in numerous practical applications. Turbulent wakes, in particular, have recently received increased attention by researchers at NASA Langley. The turbulent wake generated by a two-dimensional airfoil has been selected as the test-case for detailed high-resolution particle image velocimetry (PIV) experiments. This same wake has also been chosen to enhance NASA's turbulence modeling efforts. Over the past year, the author has completed several wake computations, while visiting NASA through the 1993 and 1994 ASEE summer programs, and also while on sabbatical leave during the 1993-94 academic year. These calculations have included two-equation (K-omega and K-epsilon) models, algebraic stress models (ASM), full Reynolds stress closure models, and direct numerical simulations (DNS). Recently, there has been mutually beneficial collaboration of the experimental and computational efforts. In fact, these projects have been chosen for joint presentation at the NASA Turbulence Peer Review, scheduled for September 1994. DNS calculations are presently underway for a turbulent wake at Re(sub theta) = 1000 and at a Mach number of 0.20. (Theta is the momentum thickness, which remains constant in the wake of a two dimensional body.) These calculations utilize a compressible DNS code written by M. M. Rai of NASA Ames, and modified for the wake by J. Cimbala. The code employs fifth-order accurate upwind-biased finite differencing for the convective terms, fourth-order accurate central differencing for the viscous terms, and an iterative-implicit time-integration scheme. The computational domain for these calculations starts at x/theta = 10, and extends to x/theta = 610. Fully developed turbulent wake profiles, obtained from experimental data from several wake generators, are supplied at the computational inlet, along with appropriate noise. After some adjustment period, the flow downstream of the inlet develops into a fully three-dimensional turbulent wake. Of particular interest in the present study is the far wake spreading rate and the self-similar mean and turbulence profiles. At the time of this writing, grid resolution studies are underway, and a code is being written to calculate turbulence statistics from these wake calculations; the statistics will be compared to those from the ongoing PIV wake measurements, those of previous experiments, and those predicted by the various turbulence models. These calculations will lead to significant long-term benefits for the turbulence modeling effort. In particular, quantities such as the pressure-strain correlation and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. Present turbulence models do a very good job at prediction of the shape of the mean velocity and Reynolds stress profiles in a turbulent wake, but significantly underpredict the magnitude of the stresses and the spreading rate of the wake. Thus, the turbulent wake is an ideal flow for turbulence modeling research. By careful comparison and analysis of each term in the modeled Reynolds stress equations, the DNS data can show where deficiencies in the models exist; improvements to the models can then be attempted.

Cimbala, John M.↗

Thermal barrier coating life prediction model development, phase 2

The objective of this program was to generate a life prediction model for electron-beam-physical vapor deposited (EB-PVD) zirconia thermal barrier coating (TBC) on gas turbine engine components. Specific activities involved in development of the EB-PVD life prediction model included measurement of EB-PVD ceramic physical and mechanical properties and adherence strength, measurement of the thermally grown oxide (TGO) growth kinetics, generation of quantitative cyclic thermal spallation life data, and development of a spallation life prediction model. Life data useful for model development was obtained by exposing instrumented, EB-PVD ceramic coated cylindrical specimens in a jet fueled burner rig. Monotonic compression and tensile mechanical tests and physical property tests were conducted to obtain the EB-PVD ceramic behavior required for burner rig specimen analysis. As part of that effort, a nonlinear constitutive model was developed for the EB-PVD ceramic. Spallation failure of the EB-PVD TBC system consistently occurred at the TGO-metal interface. Calculated out-of-plane stresses were a small fraction of that required to statically fail the TGO. Thus, EB-PVD spallation was attributed to the interfacial cracking caused by in-plane TGO strains. Since TGO mechanical properties were not measured in this program, calculation of the burner rig specimen TGO in-plane strains was performed by using alumina properties. A life model based on maximum in-plane TGO tensile mechanical strain and TGO thickness correlated the burner rig specimen EB-PVD ceramic spallation lives within a factor of about plus or minus 2X.

Meier, Susan Manning↗

Tuning superconductivity and spin-vortex instabilities in CaKFe 4 As 4 through in-plane antisymmetric strains

Lattice strains of appropriate symmetry have served as an excellent tool to explore the interaction of superconductivity in the iron-based superconductors with orthorhombic-nematic and stripe spin-density-wave (SSDW) order. In this Letter, we contribute to a broader understanding of the coupling of strain to superconductivity and competing normal-state orders by studying CaKFe 4 As 4 under large, in-plane strains of B 1 g and B 2 g symmetry. In contrast to the majority of iron-based superconductors, pure CaKFe 4 As 4 exhibits superconductivity with a relatively high transition temperature of T c ∼ 35 K in proximity of a noncollinear, tetragonal, hedgehog spin-vortex crystal (SVC) order. Through experiments and calculations, we demonstrate an anisotropic in-plane strain response of T c and the favored SVC configuration in CaKFe 4 As 4 . This supports a scenario, in which the change in spin fluctuations dominates the strain response of superconducting T c . Overall, by suggesting moderate B 2 g strains as an effective parameter to change the stability of SVC and SSDW, we outline a pathway to a unified phase diagram of iron-based superconductivity. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ballistic-Electron-Emission-Microscopy of Strained Si(sub 1-x)Ge(sub x) Layers

Ballistic-electron-emission microscopy (BEEM) has been used to investigate the effects of strain on Si(sub 1-x)Ge(sub x) alloys. Lifting of the degeneracy of the conduction-band minimum of Si(sub 1-x)Ge(sub x), due to lattice deformation has been directly measured by application of BEEM spectroscopy to Ag/Si structures. Experimental values for this conduction-band splitting agree well with calculations. In addition, an unexpected heterogeneity in the strain of the Si(sub 1-x)Ge(sub x) layer is introduced by deposition of Au. This effect, not observed with Ag, is attributed to species interdiffusion and has important implications for metal-semiconductor devices based oil pseudomorphic Si(sub 1-x)Ge(sub x)/Si material systems.

Bell, L. D.↗

Deformation Behaviors in Single BCC‐Phase Refractory Multi‐Principal Element Alloys under Dynamic Conditions

The mechanical behavior and microstructural evolution of a BCC-phase NbTaTiV refractory multi-principal element alloy (RMPEA) is studied over a wide range of strain rates (10 −3 to 10 3 s −1 ) and temperatures (room temperature to 850 °C). The mechanical property of present RMPEA shows less strain-rate dependence and strong resistance to softening at high temperatures. Under high strain-rate loading, the formation of thin type-I twins is observed, which could lead to an increase in strain-hardening rates. However, this hardening mechanism competes with adiabatic heating effects, resulting in the deterrence of strain-hardening behaviors. In contrast, substantial strain-hardening occurs at cryogenic temperatures due to the formation of twins, which act as stronger barriers to dislocation motion and interact with each other. To further understand the different strain-hardening behaviors, density functional theory (DFT) calculations predict relatively low stacking fault energies and high twinning stress for the NbTaTiV RMPEA.

36 MATERIALS SCIENCE↗

Ab Initio-Based Bond Order Potential for Arsenene Polymorphs Developed via Hierarchical Reinforcement Learning

Arsenene, a less-explored two-dimensional material, holds the potential for applications in wearable electronics, memory devices, and quantum systems. This study introduces a bond-order potential model with Tersoff formalism, the ML-Tersoff, which leverages multireward hierarchical reinforcement learning (RL), trained on an ab initio data set. This data set covers a spectrum of properties for arsenene polymorphs, enhancing our understanding of its mechanical and thermal behaviors without the complexities of traditional models requiring multiple parameter sets. Our RL strategy utilizes decision trees coupled with a hierarchical reward strategy to accelerate convergence in high-dimensional continuous search spaces. Unlike the Stillinger-Weber approach, which demands separate formalisms for buckled and puckered forms, the ML-Tersoff model concurrently captures multiple properties of the two polymorphs by effectively representing the local environment, thereby avoiding the need for different atomic types. Here, we apply the ML model to understand the mechanical and thermal properties of the arsenene polymorphs and nanostructures. We observe an inverse relationship between the critical strain and temperature in arsenene. Thermal conductivity calculations in nanosheets show good agreement with ab initio data, reflecting a decrease in thermal conductivity attributable to increased anharmonic effects at higher temperatures. We also apply the model to predict the thermal behavior of arsenene nanotubes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗