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At least 145 records · Page 8

A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO 4 from first principles

It is reported that the self-forming CrTaO 4 oxide scale can protect refractory high-entropy alloys from oxidation, superior to Cr 2 O 3 . In this paper, the phase stability, mechanical, and thermal properties of three polymorphous phases of CrTaO 4 are systematically investigated from first-principles density functional theory calculations. The mechanical properties predicted using the strain–energy methods indicated that all three phases are mechanically stable. The temperature dependence of elastic constants and polycrystalline moduli of three phases demonstrated the thermal softening as temperature increase. The Helmholtz-free energies as a function of volume and temperature are derived from phonon dispersions within the quasi-harmonic approximation at six strained volumes. The calculated apparent bulk coefficients of thermal expansion of these three phases are evaluated, the highest value approximately 13.4× 10 –6 K –1 within a temperature range of 500–2000 K for the rutile I4 1 md phase. The lattice thermal conductivity calculated by the Debye–Callaway model suggested that the rutile type I4 1 md phase has the lowest value of approximately 2.1 W/m/K at 1800 K. The other two phases, C2/m and P2/c, exhibit higher values due to relatively lower Grüneisen parameters and larger phonon velocities. The melting point of CrTaO 4 is predicted to be between 1975 and 2449 K using ab initio molecular dynamics simulations. Finally, this work provides a comprehensive theoretical understanding of the thermodynamic, mechanical, and thermal properties for the new material CrTaO 4 and serves as an example of a viable computational design strategy for improved oxidation resistance of refractory alloys at high temperatures.

36 MATERIALS SCIENCE↗

Interseismic Strain Accumulation between the Colorado Plateau and the Eastern California Shear Zone: Implications for the Seismic Hazard near Las Vegas, Nevada

ABSTRACT Crustal deformation in the central Basin and Range between the Colorado plateau and the Eastern California Shear Zone is active but slow, making it a challenge to assess how strain is distributed and crustal motion transferred. However, knowledge of strain rates is very important, particularly for addressing the seismic hazard for both the Las Vegas urban area and the site of the proposed Yucca Mountain nuclear waste repository, in southern Nevada. Global Positioning System (GPS) data provide important constraints, particularly now that the GPS network in the area has substantially expanded in recent years. However, because deformation is slow, it is important to mitigate any transient tectonic and nontectonic signals to obtain the most accurate long-term interseismic motion and robust estimation of strain rates. We use data from all GPS stations in the region including both long-running continuous and semicontinuous stations. We model and remove postseismic displacements at these stations using source parameters for 41 events, dating back to the 1700 Cascadia megathrust earthquake, which contribute significantly to the deformation field within the central Basin and Range. We also remove correlated noise from the time series with the common-mode component imaging technique. We find that removal of both the postseismic transients and common-mode noise substantially reduces the uncertainties and spatial variation in the velocities. We find east–west extension across the Las Vegas Valley of 0.5–0.6 mm/yr. The interseismic strain rate field, calculated with the final velocities, reveals higher strain rates through southern Nevada than in previous studies, with rates within Las Vegas Valley of 8.5±2.4×10−9 yr−1. Our results also confirm shear along the Pahranagat shear zone, but the estimated amplitude is strongly affected by postseismic relaxation.

Geochemistry & Geophysics↗

Analysis of silicon stress/strain relationships

In the study of stress-strain relationships in silicon ribbon, numerous solutions were calculated for stresses, strain rates, and dislocation densities through the use of the Sumino model. It was concluded that many cases of failure of computer solutions to converge are analytical manifestations of shear bands (Luder's band) observed in experiments.

Dillon, O.↗

Salt Kinematics and InSAR

As part of a long-term attempt to learn how the climatic and tectonic signal interact to shape a steady state mountain monitored displacement of a markers in SE termination and also near the summit of a small viscous salt fountain extruding onto the Central plateau of Iran. The marker displacements relate to the first InSAR interferograms of salt extrusion (980913 to 990620) calculated Earth tides, winds, air pressures and temperatures. In the first documented staking exercise, hammered wooden stakes vertically through the surgical marl (c. 1 Ocm deep) onto the top of crystalline salt. These stakes installed in an irregular array elongate E-W along the c.50 m high cliff marking the effective SE terminus of the glacier at Qum Kuh(Centra1 Iran) ,just to the E of a NE trending river cliff about 40 m high. We merely measured the distances between pairs of stakes with known azimuth about 2 m apart to calculate sub horizontal strain in a small part of Qum Kuh. Stakes moved and micro strains for up to 46 pairs of stakes (p strain= ((lengthl-length2)/1engthl) x 10-1) was calculated for each seven stake epochs and plotted against their azimuth on simplified array maps. The data fit well the sine curves cxpected of the maximum and minimum strain ellipses. The first documented stakes located on the SE where the InSAR image show -1 1 to 0 mm pink to purple, 0 to lOmm purple to blue, and show high activity of salt in low activity area of the InSAR image (980913 to 990620).Short term micro strains of stake tie lines record anisotropic expansions due to heating and contraction due to cooling. All epochs changed between 7 to 1 17 days (990928 to000 1 16), showed 200 to 400 micro strain lengthening and shortening. The contraction and extension existed in each epoch, but the final strain was extension in E-W in Epoch land 6, contraction in E-W direction during epochs 2-3-4-5 and 7. The second pair of stakes hammered about 20 cm deep into the deep soils(more than 1 m) , near summit, where the colors change between 19 to 29mm in InSAR image(9809 13 to 990620). Additional information is included in the original abstract.

Aftabi, Pedarm↗

Moire interferometry, 1986

Current capabilities of moire interferometry are described. Several examples illustrate this whole-field optical technique for measurements of in-plane displacements. Sensitivity corresponds to moire measurements with gratings of 2400 lines/mm. The examples are taken from studies of composite members, material anomalies, plasticity, joints, micromechanics and strain concentrations. The abundance of high-sensitivity displacement information permits calculation of normal strains and shear strains in the field, including critical zones of very high gradients.

Post, D.↗

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗

Large Primtive Asteroids: Thermal and Dynamical Context

Primitiveasteroids, most of which are located in the outer belt and Jupiter’s Trojan clouds, provide information related to the origin and evolution of the solar system and the conditions in which the solar nebula was formed. These asteroids are widely thought to be the origin of the least-altered car-bonaceous chondrite that allow us to put crucial con-straints on the current dynamical and thermal theories of the formation and evolution of the early solar sys-tem. The nature of surface composition of large and low-albedo asteroids, like (1) Ceres, (10) Hygiea and (52) Europa, is still under intense debate and different interpretations have beenput forth to explain the ab-sorption features in these objects (e.g.,[1, 2, 3,4,5,6]). Laboratory and spectroscopic experiments on me-teorites that represent all nine carbonaceous chondrite types also found no spectral matches for these large asteroids (e.g.,[7]). Previous studies of asteroid Ceres (the largest primitive asteroid in the solar system) have been conducted to constrain and estimate its surface composition (e.g., [2, 5]). Using linear mixing,[2]found hydroxide brucite, serpentines, and carbonates, to be consistent with Ceres’ ground-based spectra.[5]estimated the surface composition of Ceres and found evidence of widespread NH3-phyllosilicates across its surface using best-fit solutions to Dawn’s NIR spectra. The presence of NH3-phyllosilicates implies that mate-rial from the outer solar system was incorporated into large primitive asteroids, either during their formation at great heliocentric distance or by incorporation of material transported into the Main Belt region. Here we presentnew largeand primitive asteroidsthat share the same spectral similaritieswith the largest asteroid in the solar system, Ceres.We also present the context of these new observations in terms oftheirthermal and dynamicalevolution.Large Primitive Asteroids: Dynamical and Thermal Context:Orbital Distribution of LargePrimitiveAsteroids: Constraining the mineralogy and surface composition of large primitive asteroids will place crucial con-straints on existing dynamical and thermal theories of the formation of the early solar system. We identified several additional asteroids in the Europa-like group in addition to asteroids Europa, Euphrosyne, and Patien-tia, that wereidentified in [8]using NASA IRTFtele-scope (e.g.,Figure 1). These new asteroids along with the already-observed Ceres-and Europa-like group members are localized in the 2.8 < a < 3.4 AU region and characterized by larger sizes, showing an interest-ing orbital distribution (Figure 2). Ceres-likeand Eu-ropa-like groups, which include the largest asteroids in the solar system, show an interesting orbital distribu-tion. These groups are located in the 2.6 < a < 3.6 AU region that contains the snow-line. The snow-line’s location may have been driftedinwards due to the disk’s cooling and evolution[9,10]. Recent dynamical models[11,12]suggested that a substantial fraction of primitive asteroids originated between or beyond the giant planets (a > 5 AU), where water ice would have been stable, and then implanted in the outer Main Belt region because of the giant planets’ growth.Figure 1. Two asteroids, 94 Aurora and 423 Diotima, showing spectra similar to asteroids (1)Ceres and (52)Europa.Thermal modeling and evolution of primitive aster-oids:Primitive water-rich asteroids are thought to be originally composed of mixtures of anhydrous materi-als and water ice that waslater melted by heating sources such as the decay of 26Al, reacting with anhy-drous materials to form H2O/OH-rich minerals. Calcu-lations of the evolution of the temperature and struc-ture of icy planetesimals were performedusing a 1D finite differences thermal evolution model[13, 14] for 26Al-heated planetesimals. In particular, thermally activated compaction due to hot pressing of bodies with an initially unconsolidated porous structure is included. An ice-rich initial composition that leads to a material dominated by phyllosilicates upon aqueous alteration (with 25 vol% H2O and a rock fraction that contains 85 vol% phyllosilicates and 15 vol% olivine upon aque-ous alteration, similar to CIand CM chondrites) was assumed. Atypical initial porosity of 40%[15] is re-duced following the change of the strain rate that is calculated as Voigt approximation from the strain rates of components[16]. Material properties (thermal con-ductivity, density, heat capacity, etc.) correspond to the composition assumed and are adjusted with tempera-ture and porosity. Melting of the water ice as well as water-rock separation are included[14]. Both short-and long-lived radionuclides are consideredas heat sources. Figure 3 shows the maximum temperature calculated as a function of radius and accretion time. A variety of internal structures is obtained, ranging from primordial (no melting of water ice) over partially melted or partially differentiated (melting of water ice, hydration, formation of a rocky core and water ocean below an undifferentiated layer) to completely differ-entiated ones (rocky core, water mantle, Enceladus-like case). The heating and differentiation of planetesi-mals is determined by the availability of 26Al, i.e., by the accretion time t0 relative to the formation of the calcium-aluminum-rich inclusions (CAIs), such that maximum temperatures and structures vary stronglyfor t0< 6 Myr rel. to CAIs. However, for a later accre-tion only the size of the body determines its maximum tempera-ture and structure due to the nearly constant heating by long-lived radionuclides. Average densities of Ceres-and Europa-like group membersimply high-ly porous interiors and, consequently, relatively late accretion at t0> 3 Myr rel. to CAIs with a maximum temperature of < 600 K (Figure3)

D Takir↗

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↗

Strainrange partitioning: A total strain range version

Procedures are presented for expressing the Strainrange Partitioning (SRP) method for creep fatigue life prediction in terms of total strain range. Inelastic and elastic strain-range - life relations are summed to give total strain-range - life relations. The life components due to inelastic strains are dealt with using conventional SRP procedures while the life components due to elastic strains are expressed as families of time-dependent terms for each type of SRP cycle. Cyclic constitutive material behavior plays an important role in establishing the elastic strain-range - life relations as well as the partitioning of the inelastic strains. To apply the approach, however, it is not necessary to have to determine the magnitude of the inelastic strain range. The total strain SRP approach is evaluated and verified using two nickel base superalloys, AF2-1DA and Rene 95. Excellent agreement is demonstrated between observed and predicted cyclic lifetimes with 70 to 80 percent of the predicted lives falling within factors of two of the observed lives. The total strain-range SRP approach should be of considerable practical value to designers who are faced with creep-fatigue problems for which the inelastic strains cannot be calculated with sufficient accuracy to make reliable life predictions by the conventional inelastic strain range SRP approach.

Halford, G. R.↗

Strainrange partitioning - A total strain range version

Procedures are presented for expressing the Strainrange Partitioning (SRP) method for creep fatigue life prediction in terms of total strain range. Inelastic and elastic strain-range - life relations are summed to give total strain-range - life relations. The life components due to inelastic strains are dealt with using conventional SRP procedures while the life components due to elastic strains are expressed as families of time-dependent terms for each type of SRP cycle. Cyclic constitutive material behavior plays an important role in establishing the elastic strain-range life relations as well as the partitioning of the inelastic strains. To apply the approach, however, it is not necessary to have to determine the magnitude of the inelastic strain range. The total strain SRP approach is evaluated and verified using two nickel base superalloys, AF2-1DA and Rene 95. Excellent agreement is demonstrated between observed and predicted cyclic lifetimes with 70 to 80 percent of the predicted lives falling within factors of two of the observed lives. The total strain-range SRP approach should be of considerable practical value to designers who are faced with creep-fatigue problems for which the inelastic strains cannot be calculated with sufficient accuracy to make reliable life predictions by the conventional inelastic strain range SRP approach.

Halford, G. R.↗

Monitoring Loads In Fiber-Reinforced Composite Materials

In new method of determining load on specimen, direction of stress wave propagation measured by array of acoustic sensors attached to specimen. Responses of sensors analyzed by strain-energy-density calculations to calculate load. Change in anisotropy of elasticity caused by applied load and corresponding induced strain. Is means to monitor applied load corresponding to measurable shift in direction of propagation of stress wave. Monitoring device based on this method made integral part of airframe in which unidirectional section of structure, such as spar cap or longeron, carries primary load.

Prosser, William H.↗

Study of an experimental technique for application to structural dynamic problems

An experimental program was conducted to determine the feasibility of using subscale plastic models to determine the response of full-scale aerospace structural components to impulsive, pyrotechnic loadings. A monocoque cylinder was impulsively loaded around the circumference of one end, causing a compressive stress wave to propagate in the axial direction. The resulting structural responses of two configurations of the cylinder (with and without a cutout) were recorded by photoelasticity, strain gages, and accelerometers. A maximum dynamic stress concentration was photoelastically determined and the accelerations calculated from strain-gage data were in good agreement with those recorded by accelerometers. It is concluded that reliable, quantitative structural response data can be obtained by the experimental techniques described in this report.

Snell, R. F.↗

Modal strain energies in COSMIC NASTRAN

A computer program was developed to take a NASTRAN output file from a normal modes analysis and calculate the modal strain energies of selected elements. The FORTRAN program can determine the modal strain energies for CROD, CBAR, CELAS, CTRMEM, CQDMEM2, and CSHEAR elements. Modal strain energies are useful in estimating damping in structures.

Snyder, B. D.↗

Description of a computerized method for predicting thermal fatigue life of metals

A computer program called TFLIFE is described which can be used to predict the thermal fatigue life of metals and structural components from conventional metal properties. This program is used as a subroutine with a main program supplied by the user. The main program calculates input cycles of temperature and total strain for TFLIFE which then calculates a stress cycle, creep and plastic strain damage, and cyclic life. A unique feature of TFLIFE is that it calculates lives according to several different failure criteria for the same input data. These criteria are surface crack initiation, interior crack initiation, and complete fracture of both unnotched and notched fatigue specimens. Results are presented for two typical problems: thermal-mechanical fatigue of bar specimens of the tantalum alloy T-111 and thermal-stress fatigue of wedge specimens of the nickel alloy B-1900. The computer program is now ready for more extensive evaluation on structural components and additional laboratory specimens.

Spera, D. A.↗

Comparison of Fiber Optic Strain Demodulation Implementations

NASA Langley Research Center is developing instrumentation based upon principles of Optical Frequency-Domain Reflectometry (OFDR) for the provision of large-scale, dense distribution of strain sensors using fiber optics embedded with Bragg gratings. Fiber Optic Bragg Grating technology enables the distribution of thousands of sensors immune to moisture and electromagnetic interference with negligible weight penalty. At Langley, this technology provides a key component for research and development relevant to comprehensive aerospace vehicle structural health monitoring. A prototype system is under development that includes hardware and software necessary for the acquisition of data from an optical network and conversion of the data into strain measurements. This report documents the steps taken to verify the software that implements the algorithm for calculating the fiber strain. Brief descriptions of the strain measurement system and the test article are given. The scope of this report is the verification of software implementations as compared to a reference model. The algorithm will be detailed along with comparison results.

Quach, Cuong C.↗

Comparison of full 3-D, thin-film 3-D, and thin-film plate analyses of a postbuckled embedded delamination

Strain-energy release rates are often used to predict when delamination growth will occur in laminates under compression. Because of the inherently high computational cost of performing such analyses, less rigorous analyses such as thin-film plate analysis were used. The assumptions imposed by plate theory restrict the analysis to the calculation of total strain energy, G(sub t). The objective is to determine the accuracy of thin-film plate analysis by comparing the distribution of G(sub t) calculated using fully three dimensional (3D), thin-film 3D, and thin-film plate analyses. Thin-film 3D analysis is the same as thin-film plate analysis, except 3D analysis is used to model the sublaminate. The 3D stress analyses were performed using the finite element program NONLIN3D. The plate analysis results were obtained from published data, which used STAGS. Strain-energy release rates were calculated using variations of the virtual crack closure technique. The results demonstrate that thin-film plate analysis can predict the distribution of G(sub t) quite well, at least for the configurations considered. Also, these results verify the accuracy of the strain-energy release rate procedure for plate analysis.

Whitcomb, John D.↗

CLFE2D: A generalized plane strain finite element program laminated composites subject to mechanical and hygrothermal loading

CLFE2D is a two dimensional generalized plane strain finite element code, using a linear, four node, general quadrilateral, isoparametric element. The program is developed to calculate the displacements, strains, stresses, and strain energy densities in a finite width composite laminate. CLFE2D offers any combination of the following load types: nodal displacements, nodal forces, uniform normal strain, or hygrothermal. The program allows the user to input one set of three dimensional orthotropic material properties. The user can then specify the angle of material principal orientation for each element in the mesh. Output includes displacements, stresses, strains and strain densities at points selected by the user. An option is also available to plot the underformed and deformed finite element meshes.

Buczek, M. B.↗

Validation Tests of Fiber Optic Strain-Based Operational Shape and Load Measurements

Aircraft design has been progressing toward reduced structural weight to improve fuel efficiency, increase performance, and reduce cost. Lightweight aircraft structures are more flexible than conventional designs and require new design considerations. Intelligent sensing allows for enhanced control and monitoring of aircraft, which enables increased structurally efficiency. The NASA Dryden Flight Research Center (DFRC) has developed an instrumentation system and analysis techniques that combine to make distributed structural measurements practical for lightweight vehicles. Dryden's Fiber Optic Strain Sensing (FOSS) technology enables a multitude of lightweight, distributed surface strain measurements. The analysis techniques, referred to as the Displacement Transfer Functions (DTF) and Load Transfer Functions (LTF), use surface strain values to calculate structural deflections and operational loads. The combined system is useful for real-time monitoring of aeroelastic structures, along with many other applications. This paper describes how the capabilities of the measurement system were demonstrated using subscale test articles that represent simple aircraft structures. Empirical FOSS strain data were used within the DTF to calculate the displacement of the article and within the LTF to calculate bending moments due to loads acting on the article. The results of the tests, accuracy of the measurements, and a sensitivity analysis are presented.

FOSS↗