Textured Polycrystals Research Articles

Stress quantification in textured materials considering anisotropic crystal orientation via X-ray diffraction

Developing a theoretical model, we quantify stress contributions in textured polycrystals by accounting for anisotropic crystal orientations. This approach offers enhanced accuracy in stress evaluation, bridging gaps in conventional methods and advancing our understanding of texture-induced anisotropy's impact on material performance.

Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy.

Algebraic expressions for averaging linear and nonlinear stiffness tensors from general anisotropy to different effective symmetries (11 Laue classes elastically representing all 32 crystal classes, and two non-crystalline symmetries: isotropic and cylindrical) have been derived by automatic symbolic computations of the arithmetic mean over the set of rotational transforms determining a given symmetry. This approach generalizes the Voigt average to nonlinear constants and desired approximate symmetries other than isotropic, which can be useful for a description of textured polycrystals and rocks preserving some symmetry aspects. Low-symmetry averages have been used to derive averages of higher symmetry to speed up computations. Relationships between the elastic constants of each symmetry have been deduced from their corresponding averages by resolving the rank-deficient system of linear equations. Isotropy has also been considered in terms of generalized Lamé constants. The results are published in the form of appendices in the supporting information for this article and have been deposited in the Mendeley database.

Oxide semiconductors for thermoelectric: The challenges and future

AbstractThe oxide thermoelectric (TE) ceramics have continued to attract the focus due to their high stability and low cost. However, their TE performance falls obviously backward with the typical TE compounds such as PbTe. Here, we revealed the reason for the difficulty of optimized performance is the large electronegativity difference between the metal and O ions in oxide, which results in strong electron localization and bond energy. The former leads to unfavorable electrical properties and the latter results in a high lattice thermal conductivity. Focusing on these issues, we briefly reviewed the strategies for electrical optimization including carrier concentration optimization, band gap tuning, and the density of state resonance, as well as the lattice thermal suppression strategies involving weakened bond, high entropy, grain size engineering, hierarchical architecture, textured polycrystal, and composite strategies for oxide TE ceramics. Finally, we proposed several possible perspectives for n‐type oxide TE ceramics, strategies for bond anisotropy, and predicted new TE oxides for further breakthroughs in oxide TE properties.

Averaging material tensors of any rank in textured polycrystalline materials: Extending the scope beyond crystallographic proper point groups

In many modern micromechanical applications, there is usually a need to perform the orientational averaging of certain material tensors weighted by an orientation distribution function (ODF). The computation of these averages is seen to be very simplified by means of the so-called generalized spherical harmonic method (GSHM), which is based on the classical assumption that the ODFs are defined in the rotation group SO(3). A priori, this makes the averaging strictly applicable only to polycrystals with crystallite symmetry defined by one of the 11 proper point groups. Despite the interest in the study of materials belonging to any of the other 21 point groups, few studies have properly considered such cases. This is crucial for physical properties represented by odd-order tensors such as the third-order linear piezoelectric tensor. The goal of this work is to extend the applicability of the GSHM to crystallites with symmetry that belongs to the orthogonal group O(3). Thus, a simple formula is provided for the averaging of material tensors of any rank in textured polycrystals containing crystallites with symmetry defined by any of the 32 crystallographic point groups. Our work presents a simple yet rigorous method for indirect averaging on the orthogonal group, using averaging on SO(3). We demonstrate the full equivalence between our proposed method and averaging properly on O(3) through a detailed proof provided in this paper. This proof represents a significant contribution to the field, providing a practical and reliable approach for researchers working with crystalline materials. The results reported here confirm the validity of closed-form expressions previously derived by the authors for piezoelectric materials.

Preparation of grain-aligned polycrystal of doped lanthanum silicate oxyapatite by templated grain growth method and evaluation of its structural and electrical properties

The disk-shaped sintered compacts consisting mainly of c-axis-aligned lanthanum silicate oxyapatite (LSO) polycrystals doped with K2O and Al2O3 were prepared by templated grain growth method. The tabular single crystals of K2O- and F-doped LSO were used as template particles, and the Al2O3-doped LSO as matrix powder. The chemical formula derived from the average chemical composition of the constituent LSO crystal grains was (La9.60K0.16□0.24)Σ=10(Si5.48Al0.38□0.14)Σ=6O26, where □ denotes vacancies in La and/or Si sites. One of the doped LSO grains was examined by single-crystal X-ray diffraction to confirm that the crystal structure was isomorphous to those previously reported. Other coexisting phases were 0.16 mol% LaAlO3 and 0.34 mol% SiO2-rich interstitial material (probably in a liquid state at high temperature). With increasing temperature from 773 to 1073 K, the total oxide-ion conductivity (σtotal) along the grain-alignment direction steadily increased from 1.31 × 10−4 to 3.21 × 10−3 S cm−1, each value of which was, at the same temperature, more than 7.7 times larger than that of the randomly grain-oriented polycrystal with the same bulk chemical composition. The larger σtotal-value of the former polycrystal would be due to the significantly higher oxide-ion conductivity along the c-axis direction of the doped LSO. A solid oxide fuel cell (SOFC) using the textured polycrystal as the electrolyte was constructed and tested for power generation. The maximum power density was satisfactorily high at 873 K, indicating that the c-axis-aligned polycrystals of doped LSO would be potentially applicable as electrolytes for the SOFCs operating at medium to low temperatures.

Phase-field study of crystallographic texturing in piezoelectric polycrystals

Crystallographic texturing enables the design of piezoelectric polycrystals that outperform traditional random polycrystals by exhibiting outstanding piezoelectric properties. In this work, phase-field modeling and computer simulation were employed to study the effect of crystallographic texture on the piezoelectric properties of ferroelectric polycrystals at the domain level. Domain evolutions for single crystal, random polycrystal, and textured polycrystal are systematically simulated. The simulations reveal that the [001]-textured polycrystal can fully exploit the intrinsic anisotropic properties of piezoelectric materials by exhibiting a piezoelectric coefficient that is as large as that of single crystal while being much larger than that of random polycrystal. To better understand the mechanism of piezoelectricity enhancement by crystallographic texturing, a theoretical analysis based on Landau theory is provided. In comparison with random polycrystal, the textured polycrystal manifests a flatter energy landscape and thus possesses a higher piezoelectric coefficient.

Development of orientation quantification for single crystal and textured polycrystals from neutron transmission data

Development of orientation quantification for single crystal and textured polycrystals from neutron transmission data

Grain growth kinetics in 2D polycrystals: impact of triple junctions

Abstract Grain growth in random and textured 2D polycrystals is modeled under the supposition that all the triple junctions possess limited mobility. In the random polycrystal, the growth kinetics is at first linear and becomes parabolic at later stages if both the triple-junction mobility and the initial grain size are low. The experimental data on triple-junction mobility are used to show that such an effect could be observed in nanocrystalline materials. In the textured polycrystal, triple junctions with limited mobility are found to shift the evolution of the growth process toward abnormal grain growth.

Fabrication of Textured Porous Ti<sub>3</sub>SiC<sub>2</sub> by Slip Casting under High Magnetic Field and Microstructural Evolution through High Temperature Deformation

To clarify the effect of constraint conditions on the kink formation, fabrication process of the texture and porosity controlled Ti3SiC2 polycrystals was investigated and microstructural evolution during high temperature deformation was examined in it under high temperature uniaxial compression tests at 1200°C. Dense textured Ti3SiC2 sintered body was fabricated by slip casting in the high magnetic field of 12 T and following pressureless sintering at 1400°C for 1 h. The porosity of the textured Ti3SiC2 was controlled by dispersing polymethyl methacrylate (PMMA) particles into the textured Ti3SiC2 as a spacer media. The highly textured Ti3SiC2 polycrystals with porosity of 8.4 vol% and 16.7 vol%, respectively, were successfully fabricated by the slip casting in the high magnetic field. After the high temperature uniaxial compression perpendicular to the c-axis of the textured structure, both the porous and dense Ti3SiC2 showed kink formation, which is a common deformation mode for anisotropic layered materials. However, the average rotation angles of the kink boundaries were higher in the porous specimen than in the dense specimen. Since the crystal rotation is necessary for the kink formation, kink bands would be preferably developed in the porous area due to its weaker constraint than in the dense area. It can be concluded from the microstructural analysis that the constrain factor caused by the neighbor grains affects the crystalline rotation, resulting in the kink boundary formation with different rotation angles.

Structure and chemical composition of grain boundaries in the magnetic semiconductor GaSb<Mn>

The structure and chemical composition of grain boundaries in GaSb<Mn> magnetic semiconductors have been investigated. We determined that quenching of the GaSb melt with 2% Mn results in the formation of a textured polycrystal (111). The grain boundaries of the texture are formed by split 60 degree dislocations with <110> dislocation lines. Microinclusions based on the ferromagnetic compound MnSb are located on the stacking faults of split dislocations. The chemical compositions of microinclusions differ, but their average composition is close to Mn1.1Sb. The synthesized GaSb<Mn> is a soft ferromagnet with a coercive force of 10 Oe and a magnetic state approaching superparamagnetic

3D-imaging of polycrystal texture, boundaries using time-domain Brillouin scattering

Textural changes, boundaries and interfaces can be characterized at extreme conditions with modifications to the light scattering technique.

Fabrication of Textured Porous Ti<sub>3</sub>SiC<sub>2</sub> by Slip Casting under High Magnetic Field and Microstructural Evolution through High Temperature Deformation

To clarify the effect of constraint conditions on the kink formation, fabrication process of the texture and porosity controlled Ti3SiC2 polycrystals was investigated and microstructural evolution during high temperature deformation was examined in it under high temperature uniaxial compression tests at 1200℃. Dense textured Ti3SiC2 sintered body was fabricated by slip casting in the high magnetic field of 12 T and following pressureless sintering at 1400℃ for 1 h. The porosity of the textured Ti3SiC2 was controlled by dispersing polymethyl methacrylate (PMMA) particles into the textured Ti3SiC2 as a spacer media. The highly textured Ti3SiC2 polycrystals with porosity of 8.4 vol％ and 16.7 vol％, respectively, were successfully fabricated by the slip casting in the high magnetic field. After the high temperature uniaxial compression perpendicular to the c-axis of the textured structure, both the porous and dense Ti3SiC2 showed kink formation, which is a common deformation mode for anisotropic layered materials. However, the average rotation angles of the kink boundaries were higher in the porous specimen than in the dense specimen. Since the crystal rotation is necessary for the kink formation, kink bands would be preferably developed in the porous area due to its weaker constraint than in the dense area. It can be concluded from the microstructural analysis that the constrain factor caused by the neighbor grains affects the crystalline rotation, resulting in the kink boundary formation with different rotation angles.

A novel method to obtain integral parameters of the orientation distribution function of textured polycrystals from wavelength-resolved neutron transmission spectra

A novel method to estimate integral parameters of the orientation distribution function (ODF) in textured polycrystals from the wavelength-resolved neutron transmission is presented. It is based on the expression of the total coherent elastic cross section as a function of the Fourier coefficients of the ODF. This method is broken down in detail for obtaining Kearns factors in hexagonal crystals, and other material properties that depend on the average of second- and fourth-rank tensors. The robustness of the method against three situations was analyzed: effects of sample misalignment, of cutoff value l max of the series expansion and of experimental standard deviation. While sample misalignment is shown not to be critical for the determination of Kearns factors and second-order-rank properties, it can be critical for fourth-rank and higher-order tensor properties. The effect of the cutoff value on the method robustness is correlated to the standard deviation of the experimental data. In order to achieve a good estimation of the Fourier coefficients, it is recommended that the experimental standard deviation be around 3–5% of the total scattering cross section of the material for the method to be stable. The method was applied for the determination of Kearns factors from transmission measurements performed at the instrument ENGIN-X (ISIS) on a Zr–2.5 Nb pressure tube along two sample directions and was shown to be able to estimate Kearns factors with an error below 5%.

Meso-modelling study of the mechanical response and texture evolution of magnesium alloy during hot compression

The mechanical response and texture evolution of magnesium alloy during hot deformation are closely related to the heterogeneous meso-deformation. The improved Voce hardening law was developed and introduced into the crystal plasticity (CP) theory, and a reconstruction method of textured representative polycrystal was proposed. Three-dimensional crystal plasticity finite element model (3D-CPFEM) was established to meso-simulate the hot compression deformation of ZK61 Mg alloy. The influence of the temperature and strain rate on mechanical response was investigated, and the corresponding texture evolution and the texture transformation mechanism was revealed through meso-simulation. The results show that the 3D-CPFEM with the improved Voce hardening law and the initial texture characteristic can well predict the mechanical response and texture evolution under different temperatures and strain rates during hot compression of ZK61 Mg alloy. The basal plane texture of the ZK61 tubular blank is transformed into the basal fiber texture after hot compression, where the basal plane of grains is deflected gradually from the radial-axial plane to the radial-tangential plane. The texture transformation is attributed to two reasons, i.e., the orientation deflection of the grains with larger basal slip systems Schmid factor (SF) and the orientation retention of the grains whose c-axis tends to be parallel to the axial direction (AD) of the tubular blank. The change of the grain orientation corresponding to the basal plane texture component of the tubular blank has little contribution to the formed basal fiber texture.

Anisotropic Multiscale Modelling in SAE-AISI 1524 Gas Tungsten Arc Welded Joints

A transient non-linear multiscale finite element heat flow-mechanical model to determine micro residual stresses (type III) and micro plastic strains in SAE-AISI 1524 gas tungsten arc welded joints is developed. To include anisotropy by preferred crystallographic orientation or texture, the global domain was decomposed into small subdomains based on the concept of representative volume elements (RVEs). A three-dimensional numerical procedure was developed by using the coupling DREAM.3D-ABAQUS. The macro scale temperature gradient information as prescribed driven (load) boundary conditions was used to calculate the meso thermal cycles, and the meso scale temperature gradient information was used to calculate the micro thermal cycles needed in the subsequent mechanical analysis. Anisotropy was included by randomly entering in each grain of the RVE specimen either the maximum Young’s modulus (Emax) in the stiffest direction <111>, or the minimum Young’s modulus (Emin) in the least stiff direction <100>. Under this assumption, the averaging of the grain orientations over all grains in the textured polycrystal with greater number of grains ocurred, and the strength was diluted by the spread of orientations present. Higher Mises stresses evolved in the sample with coarse grain size (16 µm), which indicates that the strong dependence of residual micro stresses on grain size was reversed. The influence of the grain size on the response of the aggregates is clearly observed.

Structure and magnetic properties of FeCo nanotubes obtained in pores of ion track templates

A detailed study of structural, electric and magnetic properties of FeCo-alloyed nanotubes (NTs) having a different iron to cobalt ratio with an outer diameter of 110 nm and a length/diameter aspect ratio of more than 100 was carried out. The nanotubes were produced by electrochemical deposition of metal in the pores of PET film template. Ion-track technology was used to produce templates with cylindrical pores. An increase in the deposition potential from U = 1.5 V to U=2.0 V led to a shift in the atomic ratio of metals in the FeCo alloy from 42 to 51 at.% in favour of cobalt as confirmed by energy dispersive analysis. Analysis of structural features by X-ray diffraction and the selected area electron diffraction revealed that at higher deposition potentials the degree of crystallinity of FeCo NTs increases from a nearly random orientation of crystallites at U=1.5 V to a textured polycrystal at U=2.0 V. This was also consistent with a corresponding increase in electrical conductivity. Based on the analysis of hysteresis curves and Mössbauer spectra, the dominant directions of the texture with respect of the NTs axis were established. An axial magnetic anisotropy and rather high magnetic coercivity (∼ 500 Oe for the orientation with the DC magnetic field parallel to tube axes) were observed and attributed to a dominant contribution of the shape anisotropy with a minor crystal anisotropy term due to the textured growth of the nanotubes. It was shown that the technology of electrochemical deposition in the ion-track template pores makes it possible to synthesize the nanotubes and nanowires with the structural and magnetic properties, which have a high interest with the point of view of a fundamental physics and their technological applications.

Analytical expressions to estimate the effective piezoelectric tensor of a textured polycrystal for any crystal symmetry

This work introduces a set of analytical expressions that simplifies the procedure of obtaining closed-form formulas to estimate the effective piezoelectric properties of polycrystalline aggregates formed by crystals of all the 21 non-centrosymmetrical classes and with arbitrary textures. The expressions are derived from orientational averages of third-order piezoelectric tensors of the individual crystals that are weighted by orientational distribution functions. The averaging is done by using generalized spherical harmonic series expansions. Improvements with respect to previous works in the literature are twofold: all crystal symmetries are considered and no symmetry restrictions are imposed to texture. The versatility of the introduced expressions is demonstrated on an example of BaTiO3 polycrystals with uniaxial and biaxial textures characterized by single and double Gaussian distributions, respectively. The results for uniaxial texture are in perfect agreement with the results published in the literature. The biaxial texture is discussed in detail and analyzed for a set of limiting cases.

Design of Galfenol and Alfenol microstructures for bending mode energy harvesters

The present work addresses the microstructural design of Galfenol and Alfenol, which are magnetostrictive materials used in bending mode energy harvesters. Galfenol and Alfenol have been attracting much interest during the last few decades as they provide bi-directional coupling between mechanical and magnetic properties. This magneto-mechanical coupling generates electrical energy in distinctive energy harvesting mechanisms that use mechanical or magnetic input. One favorable approach would be enhancing the energy efficiency by optimizing the material properties through the control and design of the underlying microstructure. However, to the best of our knowledge, there is no effort for designing Galfenol and Alfenol microstructures to maximize energy efficiency. Therefore, we present a computational design study to find the optimum Galfenol and Alfenol microstructures that can maximize the energy efficiency for bending mode energy harvesters. We model the effects of the crystallographic texture on the mechanical and magnetic properties and develop a computational model to represent the magneto-mechanical coupling. The outcomes of our computational strategy revealed that the optimum design solutions are highly textured polycrystals. Moreover, the optimum Galfenol and Alfenol microstructures are found to provide around 80% and 32% energy efficiency, which are higher than the known optimum efficiency level for the same materials.

Giant anisotropic magnetocaloric effect by coherent orientation of crystallographic texture and rare-earth ion moments in HoNiSi ploycrystal

A new concept named “rotating magnetocaloric effect (RMCE)” has been proposed and attracted more attention recently. Unlike the traditional MCE that is achieved by moving the magnetic refrigerant in and out of magnetic field, RMCE can be realized by rotating the anisotropic material within the static field, thus implying the possible higher efficiency and simpler device. However, most studies on RMCE are concentrated on single crystals, which are generally more expensive and difficult to prepare in comparison with polycrystals. Therefore, it is highly desirable to search polycrystalline materials with high RMCE. Here, the textured HoNiSi polycrystal is reported to show a giant RMCE, e.g., the rotating magnetic entropy change (−ΔSR) are 18.5 and 26.7 J/kg K and rotating adiabatic temperature change (ΔTR) are 7.0 and 13.4 K under 2 and 5 T, respectively. This giant RMCE over a wide temperature range especially under low field suggests textured HoNiSi as promising material for practical application of rotary magnetic refrigeration. Moreover, the large magnetic anisotropy of HoNiSi is explained by the single-ion magnetic anisotropy theory, and the coherent orientation of crystallographic texture and rare-earth ion moments leads to the large RMCE in the textured HoNiSi polycrystal. This work reveals that the strongly coherent orientation of crystallographic texture and rare-earth ion moments is a key to realize large RMCE in polycrystalline materials.

Monte Carlo simulation of neutron scattering by a textured polycrystal.

A method of simulating the neutron scattering by a textured polycrystal is presented. It is based on an expansion of the scattering cross sections in terms of the spherical harmonics of the incident and scattering directions, which is derived from the generalized Fourier expansion of the polycrystal orientation distribution function. The method has been implemented in a Monte Carlo code as a component of the McStas software package, and it has been validated by computing some pole figures of a Zircaloy-4 plate and a Zr-2.5Nb pressure tube, and by simulating an ideal transmission experiment. The code can be used to estimate the background generated by components of neutron instruments such as pressure cells, whose walls are made of alloys with significant crystallographic texture. As a first application, the effect of texture on the signal-to-noise ratio was studied in a simple model of a diffraction experiment, in which a sample is placed inside a pressure cell made of a zirconium alloy. With this setting, the results of two simulations were compared: one in which the pressure-cell wall has a uniform distribution of grain orientations, and another in which the pressure cell has the texture of a Zr-2.5Nb pressure tube. The results showed that the effect of the texture of the pressure cell on the noise of a diffractogram is very important. Thus, the signal-to-noise ratio can be controlled by appropriate choice of the texture of the pressure-cell walls.