Elastic Properties Research Articles

A Comprehensive DFT Exploration of Physical Characteristics of Halide Double Perovskites Na2AgGa(Cl/Br)6: Environment-Friendly Alternatives for Renewable Energy Technologies

This work elucidates the comprehensive exploration of the stability, electronic aspects, and photovoltaic response and ability to utilize thermal energy of Na2AgGa(Cl/Br)6. The cubic phase and thermal stability are evaluated based on the depicted tolerance factor and formation enthalpy. The depicted electronic attributes comprehensively clarified the p-type nature of materials. The value of the obtained direct energy gap is reduced from 1.85 eV to 1.13 eV by replacing Na2AgGaCl6 with Na2AgGaBr6. The scrutiny of distributed states across bands is also explained by analyzing states’ partial and total density. Furthermore, the assessed optical properties indicate that these compounds exhibit considerable absorption values across the visible-ultraviolet spectrum. The optical characteristics suggest that these perovskites exhibit minimal loss of power and have an increased ability to capture light, making them well-suited for use in solar power generation. Using the BoltzTraP code, thermoelectric parameters have been scrutinized, uncovering a significant relationship between increased electrical conductivity and decreased heat transfer. The elastic properties are examined to ascertain the ductile characteristics, symmetry or asymmetry, and stability under applied stress. The combination of a higher absorption and ZT value indicates that these compounds have significant potential for generating power using light and dissipated heat.

High-temperature structure, elasticity, and thermal expansion of ε-ZrH1.8

Zirconium hydride is a promising candidate material for nuclear microreactor applications as a solid-state moderator component, owing to its favorable neutronics properties and good thermal stability over other metal hydrides. In the present work, the crystal structure, thermal expansion, and elastic properties of the hydrogen-rich ε phase hydride were measured at elevated temperatures in the range 300–900 K. Samples were prepared by direct hydriding Zircaloy-4 metal – a nuclear-grade zirconium alloy. Room-temperature lattice parameters agree well with those reported from literature for unalloyed zirconium hydride and fall within an observed quadratic H-content dependence. The coefficients of thermal expansion, determined from lattice expansion and dilatometry, agree well within our work but were about 30 % lower than those reported by others for unalloyed hydrides. Density functional theory-based molecular dynamics simulations were used to compare with thermal expansion and elasticity measurements. Results showed lattice parameter temperature dependence and slope of thermal expansion align with those from measurements. Based on diffraction scans at select temperatures, ε phase remained stable in air up to at least 770 K. Likewise, dilatometry showed smooth thermal expansion up to the thermal decomposition temperature around 950 K. The precise decomposition temperature was not determined via diffraction due to sparse scanning. The complete elastic property measurements were gathered for ε-phase Ziracloy-4 hydride for the first time. Young's modulus was lower compared to the metal and δ hydride phases. High-temperature elasticity measurements were limited to <350 K due to acoustic dissipation effects.

Multi-scale topology optimization of periodic structures with orthotropic multiple materials using the element-free Galerkin method

ABSTRACT A multi-scale topology optimization model is proposed for orthotropic multi-material periodic structures using the element-free Galerkin method. The macro multi-material distribution is optimized with the alternating active-phase algorithm, and the effective elastic tensor of multi-type microstructures is determined by energy-based homogenization. The feasibility of the model is verified and the effects of the quantities of material types and design subdomains, the Poisson's ratio factor and the multi-material off-angle on topological configuration and compliance are studied. The results indicate that the quantity of material types affects the mechanical properties of the periodic structure, and different microstructure configurations can be obtained under different numbers of design subdomains. The increase in the Poisson's ratio factor and decrease in the off-angle can enhance the effective elastic properties of the microstructure and reduce the compliance. Reasonable values of the Poisson's ratio factor and multi-material off-angle are suggested to be 2–4 and 0–45°.

Unlocking thin sand potential: a data-driven approach to reservoir characterization and pore pressure mapping

The gradual decline of production of the major fields of the Indus Basin has influenced the field pressure. Therefore, the prospects need to be assessed by the petro-elastic relationship. This study highlights the value-addition for identifying gas pockets within the E-Sand of the Lower Goru Formation through estimating and populating petro-elastic properties. A probabilistic neural network (PNN) was employed to develop the relationship of pore pressure to the inverted properties. The outcomes will help identify the high-pressure areas in accordance with the petro-elastic relationship for optimizing production strategy. In order to evaluate the petro-elastic relationship, stochastic seismic inversion was employed to holistically capture the reservoir’s variability. Pore pressure volumetric was estimated from inverted attributes using a PNN, a non-linear algorithm that was more suited to heterogeneous reservoirs. The main objective of the research is achieved via enhanced resolution of elastic properties attained through the integration of stochastic inversion and PNN processes. The high-resolution elastic properties including P-impedance, S-impedance, and Vp/Vs ratio can delineate the heterogeneities more profoundly. The petrophysical volumes obtained via enhanced inverted properties combined with pore-pressure through PNN illuminated the potential facies and the correlations in predicting the properties. The procedure provides a linkage of elastic, petrophysical, and geomechanical properties that is helpful for professionals covering a broad field of the petroleum sector. The developed workflow can be followed globally where problems occur regarding heterogeneities and early depletion.

Applications of vibrational phenomena to evaluate the effect of hydrogen solution on the elasticity and fatigue properties of industrial metal plates

Understanding resonance phenomena in materials is crucial in many fields, from controlling noise in small mobile devices to designing seismic-safe large structures or in energy harvesting. Resonance depends on material elasticity and its shape, influenced by temperature. While controlling elastic properties can control vibrations, seeking practical alternatives is essential. This research focuses on introducing hydrogen into industrial metal materials as a method to control resonance conditions, which is particularly relevant in the context of the upcoming hydrogen society. Controlled amounts of hydrogen were introduced to industrial metal plates (Ti, W) using electrochemical methods to investigate changes in their resonance characteristics. The results indicate that the introduction of hydrogen into Ti resulted in a maximum 20% reduction in Young's modulus, while W exhibited a 10% decrease. Additionally, the recovery of their modulus by hydrogen desorption was confirmed. This confirms that the control of hydrogen allows the manipulation of the modulus of elasticity at constant temperature, controlling the resonance without changing the dimensions. Furthermore, similar evaluations were performed on high hardness steel. The results showed fatigue failure due to vibration, increased Young's modulus with the introduction of hydrogen, and an observed trend toward decreased life to failure.

Profiling the thermal damage gradient in concrete using linear and non-linear ultrasonics

Processes such as carbonation and thermal damage result in a depth-dependent variation in concrete mechanical properties, which are typically characterized by invasive sampling and destructive testing. In this study, several ultrasonic testing methods are employed to nondestructively measure gradients in elastic properties within concrete and mortar slabs, induced by varying amount of exposure to elevated temperatures. The slabs are subjected to two distinct heat exposures, carefully chosen to create different gradients within the first few centimeters below the surface. The first exposure scenario following the ISO fire standard led to superficial damage. Deeper damage was achieved with radiant panels. We use linear and non-linear ultrasonic testing, with the aim of characterizing the resulting property gradients including refracted P-waves, analysis of surface wave dispersion and higher harmonic generation. Additionally, we employ NRUS (nonlinear resonant ultrasound spectroscopy) to test slices extracted from the different depths within the slabs. The ultrasonic test results are benchmarked and interpreted in relation to a suite of other multiphysical measurements (resistivity, capacity, temperature). This work represents a first crucial step towards the development of a new method for measuring gradients of nonlinear elastic properties within concrete through nondestructive ultrasonic testing.

Characterization and estimation of the acoustical and elastic parameters in stone wool samples

Mineral wool is widely used in acoustic applications. The properties of glass wool have been broadly investigated, thus resulting in a good knowledge of its structure and parameters. This information is used to describe mineral wool in general. Nevertheless, other types, such as stone wool, involve a different production process and therefore have a different fibre structure. e.g. stone wool is not transversally isotropic as glass wool. These differences can have important effects depending on the use of the material; therefore, assuming the same parameter values for both materials may lead to inaccurate results in simulations and calculations. Currently there are few studies that characterize both the acoustic and elastic properties of stone wool. This contribution reports on the characterization of two stone wool samples with different densities (~70 kg/m3 and ~140 kg/m3). The characterization aimed at obtaining the parameters that are required for the description of the propagation of sound in the material through the Biot poroelastic model, i.e. the acoustic and elastic parameters. The obtained knowledge enables the adequate modelling of the investigated poroelastic materials in different configurations by numerical methods such as finite elements and the transfer matrix method.

Exploring the physical properties of Mn2VSi and Mn2VGe Heusler alloys under high pressure conditions: a theoretical investigation using GGA and TB-mBJ calculation

The investigation into Mn2VSi and Mn2VGe Heusler alloys has yielded crucial insights into their structural, mechanical, thermal, electronic, and magnetic attributes. Employing Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) and Tran Blaha modified Becke Johnson (TB-mBJ) method, these alloys were comprehensively analyzed. Structurally, both compounds exhibited stability in the regular Heusler structure, with precise lattice constants and pressure-volume variations. Elastic properties indicated mechanical stability and ductile behavior, with enhanced material strength under elevated pressure. Thermodynamic assessments revealed behavior under extreme conditions, while electronic properties showed half-metallic behavior and semiconducting characteristics. Magnetic moments decreased with pressure, signaling a magnetic transition state in alloys. This theoretical study provides valuable insights into Mn2VSi and Mn2VGe compounds, offering potential applications in spintronics and magnetic sensors.

First-Principles Linear Combination of Atomic Orbitals Calculations of K2SiF6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties.

The results of first-principles calculations of the structural, electronic, elastic, vibrational, dielectric and optical properties, as well as the Raman and infrared (IR) spectra, of potassium hexafluorosilicate (K2SiF6; KSF) crystal are discussed. KSF doped with manganese atoms (KSF:Mn4+) is known for its ability to function as a phosphor in white LED applications due to the efficient red emission from Mn⁴⁺ activator ions. The simulations were performed using the CRYSTAL23 computer code within the linear combination of atomic orbitals (LCAO) approximation of the density functional theory (DFT). For the study of KSF, we have applied and compared several DFT functionals (with emphasis on hybrid functionals) in combination with Gaussian-type basis sets. In order to determine the optimal combination for computation, two types of basis sets and four different functionals (three advanced hybrid-B3LYP, B1WC, and PBE0-and one LDA functional) were used, and the obtained results were compared with available experimental data. For the selected basis set and functional, the above-mentioned properties of KSF were calculated. In particular, the B1WC functional provides us with a band gap of 9.73 eV. The dependencies of structural, electronic and elastic parameters, as well as the Debye temperature, on external pressure (0-20 GPa) were also evaluated and compared with previous calculations. A comprehensive analysis of vibrational properties was performed for the first time, and the influence of isotopic substitution on the vibrational frequencies was analyzed. IR and Raman spectra were simulated, and the calculated Raman spectrum is in excellent agreement with the experimental one.

Effects of W and Mo concentration on hydrogen embrittlement and elastic properties of V membrane

First-principles study is used to comparatively study the hydrogen embrittlement resistance, elastic properties, and electronic structures of VWH and VMoH phases with various W and Mo concentration. Calculations reveal that the VMo phases have lower hydrogen solubility compared to VW phases, leading to higher hydrogen embrittlement resistance in VMo. In addition, the concentrations of W and Mo above 0.1875 would enhance the hydrogen embrittlement resistance of V membrane. Conversely, the W or Mo concentrations below 0.1875 would reduce the hydrogen embrittlement resistance. It is also demonstrated that adding W and Mo at concentrations below 0.25 would reduce the solid-solution strengthening of VH phase, thereby reducing its brittleness. This study will enhance comprehension of the underlying physics of VWH and VMoH phases and align with existing experimental literature.

Insights on the mechanical properties and failure mechanisms of calcium silicate hydrates based on deep-learning potential molecular dynamics

The molecular-scale mechanical properties of calcium silicate hydrates are crucial to the macro performance of cementitious materials, while achieving coincidence between accuracy and efficiency in computational simulations still remains a challenge. This study utilizes a deep-learning potential, specifically developed for calcium silicate hydrates based on artificial neural network, to achieve molecular dynamics simulations with accuracy comparable to first-principle methods. With this potential, the elastic properties and uniaxial mechanical behaviors are explored, wherein the anisotropy and impact mechanism of calcium ratios are analyzed. The results add to evidence that the deep-learning potential possess a higher accuracy than common force fields. The anisotropy of elastic modulus is mainly attributed to different atomic interactions in various directions, while the anisotropy of strength is additionally affected by the form of failure. This study may advance the accurate molecular-scale simulation and deepen the understanding of the strength source and cohesion mechanism of cement-based materials.

Elasticity and plasticity of PLA, PETG, ABS polymers for printing automotive parts

The objective of this paper is to explore the elasticity and plasticity properties of PLA, PETG and ABS polymers in the context of 3D printing of automotive parts. The present research is qualitative, descriptive, focusing on the theoretical analysis of the mechanical properties of PLA, PETG and ABS polymers, which is based on the collection of information from different authors. An analysis of the properties of these polymers is very significant for their application in the automotive industry, allowing a correct selection of materials. The research found very important data, highlighting that PLA, with its high stiffness and low plasticity, is ideal for prototypes and low-stress parts, while PETG offers a balance between flexibility and strength, suitable for functional components that require durability. ABS, known for its high impact strength and ductility, is recommended for applications that demand shock absorption and durability under demanding conditions. Selecting the right material is crucial to optimize the performance and longevity of 3D printed automotive parts, contributing to the advancement of additive manufacturing technology in the industry.

Physical, Structural and Elastic Properties of New Oxyfluoride Borate Glasses

New mixed alkali/alkaline oxyfluoride borate glasses with composition xCaF2–(50-x)LiF–50B2O3 (x = 0, 5, 10, 15 and 20 mol%) were prepared by the conventional melt-quenching technique. X-ray diffraction (XRD) patterns confirmed the amorphous nature of the prepared samples, while energy dispersive X-ray (EDX) analysis confirmed the presence of the constituent elements B, O, F, and Ca. Fourier transform infrared (FTIR) spectra revealed the formation of BO3, BO2F, BO4 and BOF3 structural groups, as well as non-bridging oxygen/fluorine atoms in the glass network. The concentrations of these structural groups were found to vary with CaF2 concentration. The measured density and the calculated molar volume were found to increase over the entire range of composition. The increase in ultrasonic velocity, elastic moduli, micro-hardness and Debye temperature with the addition of CaF2 was discussed in terms of competition between the above-mentioned borate groups. Fraction of four-coordinated boron atoms, average boron–boron separation, fluorine molar volume, total packing density, dissociation energy per unit volume and average cross-link density were estimated. A close correlation is achieved between these quantities and elastic properties. Excellent agreement is found between the experimentally determined values and the theoretically calculated values of elastic properties from Makishima–Mackenzie's theory.

Structural, magnetic, elastic, and thermoelectric properties of Ba2InOsO6 double perovskite in the cubic phase: A DFT + U study with spin-orbit-coupling

In this study, we comprehensively investigate the structural, electronic, magnetic, elastic, and thermal properties of the double perovskite Ba2InOsO6 using density functional theory (DFT). Our results show that the ferromagnetic phase is the most stable, with the net magnetic moment primarily arising from the Os atom. The half-metallic behavior exhibited by Ba2InOsO6, characterized by a band gap of 3.62 eV in the TB-mBJ + U approximation, decreases upon the inclusion of spin–orbit coupling (SOC). This half-metallic property, coupled with the stability of the ferromagnetic phase, makes Ba2InOsO6 particularly suitable for spintronic applications, as it can facilitate efficient spin injection and transport. Elasticity analysis indicates moderate brittleness, while thermoelectric properties, calculated using the Boltzmann transport model, reveal n-type conductivity and notable thermopower, suggesting potential for thermoelectric applications. This work provides a solid foundation for future experimental studies and potential applications in advanced technologies.

Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites

Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH3 (X = Pd, Ag, Cd) hydrides are examined. Structural, electronic, mechanical, thermoelectric, and hydrogen storage properties of these hydrides are analyzed using first-principles simulations. Structural analysis of these compositions reveals that the hydrides are stable and belong to the cubic space group number (221 Pm-3 m). The thermodynamic stability of these hydrides are given in terms of formation energies and stability is checked through phonon dispersion curves. The purpose of the study is to calculate formation energy and breakdown temperature to determine stability of these hydrides. The metallic nature of all compositions are confirmed by band plots and density of states. The elastic properties are calculated to check the applicability of these compositions for applications involving hydrogen storage. The present paper represents the initial theoretical approach towards the future exploration of these materials for hydrogen storage applications.

Multiparametric Cranberry (Vaccinium macrocarpon Ait.) Fruit Textural Trait Development for Harvest and Postharvest Evaluation in Representative Cultivars.

Fruit texture is a priority trait that guarantees the long-term economic sustainability of the cranberry industry through value-added products such as sweetened dried cranberries (SDCs). To develop a standard methodology to measure texture, we conducted a comparative analysis of 22 textural traits using five different methods under both harvest and postharvest conditions in 10 representative cranberry cultivars. A set of textural traits from the 10%-strain compression and puncture methods were identified that differentiate between cultivars primarily based on hardness/stiffness and elasticity properties. The complementary use of both methodologies allowed for a detailed evaluation by capturing the effect of key texture-determining factors such as structure, flesh, and skin. Furthermore, the high effectiveness of this approach in different conditions and its ability to capture high phenotypic variation in cultivars highlights its great potential for applicability in various areas of the value chain and research. Therefore, this study provides an informed reference for unifying future efforts to enhance cranberry fruit texture and quality.

Carbonate rock physics model using different approaches to estimate rock frame stiffness

Deepwater carbonate reservoirs in the Brazilian pre-salt have emerged as significant hydrocarbon plays in the region and globally. Seismic monitoring of these reservoirs is crucial to provide information for well placement assessments, to reduce uncertainty in reservoir models, and to enhance model-based decision making. To integrate seismic data quantitatively, a petroelastic model (PEM) is required to estimate elastic properties. The modeling of the rock frame stiffness is an essential part in the study of PEM. However, this becomes more complex for carbonate rocks given their diverse pore-types. One way for estimating stiffness is to model each distinct pore-type and include them into the overall rock frame (different inclusion models). In this research, an alternative approach is explored to estimate the rock frame stiffness. A proxy model is employed, and its coefficients are subsequently calibrated with well-log information. Two PEMs were developed using different approaches for rock frame stiffness modeling. The first was inspired by inclusion models and incorporated two pore types (compliant and stiff pores) for the modeling process. The second considered a mathematical regression model as a proxy to relate reservoir porosity to the rock frame stiffness. These two PEMs were tested on the Brazilian pre-salt carbonate rocks of the Barra Velha (BVE) formation using well-log data from three wells and core sample measurements for one well. The accuracy of the PEMs’ performances was assessed by measures (such as, mean absolute error and root mean square error) and visual comparisons of their predictions. The results showed that both PEMs predicted velocities (compressional and shear) within an acceptable match with the actual well-log data. Similarly, when tested on the core samples, the PEMs produced comparable results, which indicates the validity of the proxy, not only at the well-log scale but at the core scale. The visual comparison and the accuracy analyses of the results for all three wells confirmed that the two PEMs had comparable predictions. This is significant given that the proxy simplifies the modeling process and facilitates the representation of various pore-types in the prediction of elastic properties in carbonate rocks. Overall, the proxy for the rock frame stiffness modeling is a computationally less expensive model compared to the inclusion models which involve modeling of various pore-types. It also offers a straightforward model which enables the quantitative integration of seismic data in a multidisciplinary team of geosciences and petroleum engineers (for instance, early engagement of petroleum engineers in 3D/4D seismic history matching).

Impact of Hydrogen Cage Occupancy on the Mechanical Properties and Elastic Anisotropies of sII Hydrates

In this study, we investigate the composition-dependent mechanical properties and elastic anisotropies of sII hydrogen hydrates using first-principles method. The evaluation of the elastic moduli and their direction dependency is achieved by computing the second-order elastic constants (SOECs) of the unit lattice. The various trends of elastic constants with the hydrogen composition of the cages introduces variations in the bonding strength, compressibility, stiffness, and shear properties of the structure which are captured by the Poisson's ratio, bulk, Young, and shear moduli, respectively. Elastic properties were found to be significantly influenced by the system's anisotropy, arising from the geometry of the cages and their unique arrangement within the lattice being affected by the increase in the hydrogen occupancy of the cages. The detailed analysis of elastic anisotropies revealed shifts in the strongest and weakest directions of the material with varying the hydrogen content of the cages. The Poisson's ratio captures the anisotropic bonding strengths within the crystal structure with the hydrogen composition of the lattice, explaining the reason behind the existence of strongest and weakest directions in terms of compression, tension, and shear forces. Taken together the established structure-property-composition relations will be useful in the design and optimization of hydrogen sII hydrates for energy storage applications.

Employing Young's modulus and Debye temperature to calculate the elastic, thermodynamic and thermophysical properties of titanium oxynitrides.

The values of the shear v s and longitudinal v l wave velocities were calculated for 14 selected titanium oxynitrides TiN x O y using the known values of Young's modulus and Debye temperature. The errors Δ of the calculations did not exceed ±0.01%. It turned out that some TiN x O y samples are able to compete with artificial diamonds in terms of v l values and can potentially be used in acoustic resonators for intelligent chemical and biochemical sensors. A number of elastic, thermodynamic and thermophysical quantities were calculated, and graphical dependencies between them were plotted. The established correlations were used to develop two algorithms for predicting the properties of TiN x O y alloys based on a single experimental parameter, namely the X-ray coefficient of thermal expansion or pycnometric density. The highest accuracy was shown by the method based on the experimental density, which allowed to estimate, with acceptable errors, the values of the shear v s and mean v m wave velocities (Δ = ±(1-5)%), the minimum thermal conductivity λ min within the framework of the Cahill‒Pohl model (Δ = ±(0-3)%), the isobaric C p and isochoric C V heat capacities (Δ < 1%); while the known experimental methods and alternative models for determining these quantities are characterized by wider error intervals: Δ(v s) = ±(1-10)%, Δ(λ) = ±(1-10)% and Δ(C p) = ±(1-3)%.

Pulse-Echo Ultrasound for Quantitative Measurements of Two Uncorrelated Elastic Parameters

ObjectiveThis paper describes the relationship between elastic tissue properties and strain and presents an initial investigation of pulse-echo ultrasound to measure two uncorrelated elastic parameters in tissue-mimicking phantoms. The two elastic parameters are the shear modulus, related to deformation of shape, and what we in the paper define as the nonlinear compressibility, related to deformation of volume. MethodsWe prepared tissue-mimicking phantoms containing lesions of variable shear modulus and variable nonlinear compressibility. An in-house framework for shear wave imaging was developed using ultrasound radiation force at 4.5 MHz to induce shear waves and plane wave imaging with pulses in a frequency band centered around 12.5 MHz to track the shear waves. For measurements of nonlinear compressibility, co-propagating dual-frequency pulse complexes at 0.7 MHz and 14 MHz were applied. Algorithms were implemented on a Verasonics Vantage ultrasound scanner and a custom-made multi-frequency ultrasound transducer was used. Mechanical indentation measurements were performed to validate ultrasound measurements of the shear modulus. For the nonlinear compressibility, ultrasound measurements were compared to results derived from the literature. ResultsWe found good agreement in elasticity results from ultrasound measurements and mechanical indentation as well as when comparing with results derived from the literature. ConclusionResults of the current investigation were promising. We plan patient studies involving thyroid lesions and liver steatosis to explore whether measurements of elastic parameters related both to shape deformation and volume deformation are useful in clinical practice.