SEARCH · Engineering Papers

Results for “Phase field”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,027 records · Page 57

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Unlocking Electrostrain in Plastically Deformed Barium Titanate

Achieving substantial electrostrain alongside a large effective piezoelectric strain coefficient (d 33 *) in piezoelectric materials remains a formidable challenge for advanced actuator applications. Here, in this work, a straightforward approach to enhance these properties by strategically designing the domain structure and controlling the domain switching through the introduction of arrays of ordered {100}<100> dislocations is proposed. This dislocation engineering yields an intrinsic lock-in steady–state electrostrain of 0.69% at a low field of 10 kV cm -1 without external stress and an output strain energy density of 5.24 J cm -3 in single-crystal BaTiO 3 , outperforming the benchmark piezoceramics and relaxor ferroelectric single-crystals. Additionally, applying a compression stress of 6 MPa fully unlocks electrostrains exceeding 1%, yielding a remarkable d 33 * value over 10 000 pm V -1 and achieving a record-high strain energy density of 11.67 J cm -3 . Optical and transmission electron microscopy, paired with laboratory and synchrotron X-ray diffraction, is employed to rationalize the observed electrostrain. Phase-field simulations further elucidate the impact of charged dislocations on domain nucleation and domain switching. These findings present an effective and sustainable strategy for developing high-performance, lead-free piezoelectric materials without the need for additional chemical elements, offering immense potential for actuator technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Subterahertz collective dynamics of polar vortices

The collective dynamics of topological structures are of interest from both fundamental and applied perspectives. For example, studies of dynamical properties of magnetic vortices and skyrmions have not only deepened our understanding of many-body physics but also offered potential applications in data processing and storage. Topological structures constructed from electrical polarization, rather than electron spin, have recently been realized in ferroelectric superlattices, and these are promising for ultrafast electric-field control of topological orders. However, little is known about the dynamics underlying the functionality of such complex extended nanostructures. In this study, using terahertz-field excitation and femtosecond X-ray diffraction measurements, we observe ultrafast collective polarization dynamics that are unique to polar vortices, with orders-of-magnitude higher frequencies and smaller lateral size than those of experimentally realized magnetic vortices. A previously unseen tunable mode, hereafter referred to as a vortexon, emerges in the form of transient arrays of nanoscale circular patterns of atomic displacements, which reverse their vorticity on picosecond timescales. Its frequency is considerably reduced (softened) at a critical strain, indicating a condensation (freezing) of structural dynamics. We use first-principles-based atomistic calculations and phase-field modelling to reveal the microscopic atomic arrangements and corroborate the frequencies of the vortex modes. The discovery of subterahertz collective dynamics in polar vortices opens opportunities for electric-field-driven data processing in topological structures with ultrahigh speed and density.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Multiscale computational understanding and growth of 2D materials: a review

Abstract The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.

Momeni, Kasra↗

DOE OSTI2024

Sprain energy consequences for damage localization and fracture mechanics

The 2023 smooth Lagrangian Crack-Band Model (slCBM), inspired by the 2020 invention of the gap test, prevented spurious damage localization during fracture growth by introducing the second gradient of the displacement field vector, named the “sprain,” as the localization limiter. The key idea was that, in the finite element implementation, the displacement vector and its gradient should be treated as independent fields with the lowest ( C 0 ) continuity, constrained by a second-order Lagrange multiplier tensor. Coupled with a realistic constitutive law for triaxial softening damage, such as microplane model M7, the known limitations of the classical Crack Band Model were eliminated. Here, we show that the slCBM closely reproduces the size effect revealed by the gap test at various crack-parallel stresses. To describe it, we present an approximate corrective formula, although a strong loading-path dependence limits its applicability. Except for the rare case of zero crack-parallel stresses, the fracture predictions of the line crack models (linear elastic fracture mechanics, phase-field, extended finite element method (XFEM), cohesive crack models) can be as much as 100% in error. We argue that the localization limiter concept must be extended by including the resistance to material rotation gradients. We also show that, without this resistance, the existing strain-gradient damage theories may predict a wrong fracture pattern and have, for Mode II and III fractures, a load capacity error as much as 55%. Finally, we argue that the crack-parallel stress effect must occur in all materials, ranging from concrete to atomistically sharp cracks in crystals.

Science & Technology - Other Topics↗

DOE OSTI2012

DISENTANGLING CONFUSED STARS AT THE GALACTIC CENTER WITH LONG-BASELINE INFRARED INTERFEROMETRY

We present simulations of Keck Interferometer ASTRA and VLTI GRAVITY observations of mock star fields in orbit within {approx}50 mas of Sgr A*. Dual-field phase referencing techniques, as implemented on ASTRA and planned for GRAVITY, will provide the sensitivity to observe Sgr A* with long-baseline infrared interferometers. Our results show an improvement in the confusion noise limit over current astrometric surveys, opening a window to study stellar sources in the region. Since the Keck Interferometer has only a single baseline, the improvement in the confusion limit depends on source position angles. The GRAVITY instrument will yield a more compact and symmetric point-spread function, providing an improvement in confusion noise which will not depend as strongly on position angle. Our Keck results show the ability to characterize the star field as containing zero, few, or many bright stellar sources. We are also able to detect and track a source down to m{sub K} {approx} 18 through the least confused regions of our field of view at a precision of {approx}200 {mu}as along the baseline direction. This level of precision improves with source brightness. Our GRAVITY results show the potential to detect and track multiple sources in the field. GRAVITY will perform {approx}10 {mu}as astrometry on an m{sub K} = 16.3 source and {approx}200 {mu}as astrometry on an m{sub K} = 18.8 source in 6 hr of monitoring a crowded field. Monitoring the orbits of several stars will provide the ability to distinguish between multiple post-Newtonian orbital effects, including those due to an extended mass distribution around Sgr A* and to low-order general relativistic effects. ASTRA and GRAVITY both have the potential to detect and monitor sources very close to Sgr A*. Early characterizations of the field by ASTRA, including the possibility of a precise source detection, could provide valuable information for future GRAVITY implementation and observation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Two-phase flow with mass density contrast: Stable schemes for a thermodynamic consistent and frame-indifferent diffuse-interface model

In this paper, we present a numerical scheme for the diffuse-interface model in [3] for two-phase flow of immiscible, incompressible fluids. As that model is in particular consistent with thermodynamics, energy estimates are expected to carry over to the discrete setting. By a subtle discretization of the convective coupling with the flux of the phase-field in the momentum equation, we prove discrete consistency with thermodynamics. Numerical experiments in two spatial dimensions – ranging from Rayleigh–Taylor instability to a comparison with previous modeling approaches – indicate the full practicality of our scheme and enable a first validation of the new modeling approach in [3].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Electrochemically-Induced Phase Transformations in Battery Storage Compounds (Final Technical Report)

Compounds of interest for ion storage in advanced batteries frequently exhibit phase transformations as the working ion concentration varies. Under large electrochemical driving forces inherent to practical use, systems are often driven far from equilibrium. This program combines experiments and theory to understand the phase transition behavior of ion insertion compounds when electrochemically driven far from equilibrium. As model systems, we focus on alkaline metal phosphates AMPO4 (A = alkali; M = first row transition metal) of olivine structure, which are both technologically interesting and ideally suited for fundamental study due to the ability to systematically tune transformation strain, and along with it, the phase transformation pathway. Behavior in compositions having large transformation strains (~15 vol%) requiring plasticity for strain accommodation is emphasized. Experimental techniques include operando characterization of structure while simultaneously varying electrokinetic parameters, and high resolution microscopy of nanoscale and interfacial phenomena. Phase-field modeling is used to model the thermodynamics and kinetics of competing transformation pathways, extended to include the effects of plasticity, and integrated with porous electrode kinetic theory to treat multi-particle effects. Success in this project will lead to an ability to design ion storage compounds with predictable transformation pathways, electrochemical kinetics, capacity utilization, and durability. New technologically important compounds may also be discovered.

36 MATERIALS SCIENCE↗

DOE OSTI2012

In-situ Monitoring of Dynamic Phenomena during Solidification and Phase Transformation Processing

The purpose of this project is to: (1) Directly observe phase transformations and microstructure evolution using proton (and synchrotron x-ray) radiography and tomography; (2) Constrain phase-field models for microstructure evolution; (3) Experimentally control microstructure evolution during processing to enable co-design; and (4) Advance toward the MaRIE vision. Understand microstructure evolution and chemical segregation during solidification {yields} solid-state transformations in Pu-Ga.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Analysis of the GOES 6.7 micrometer channel observations during FIRE 2

Clouds form in moist environments. FIRE Phase II Cirrus Implementation Plan (August, 1990) noted the need for mesoscale measurements of upper tropospheric water vapor content. These measurements are needed for initializing and verifying numerical weather prediction models and for describing the environment in which cirrus clouds develop and dissipate. Various instruments where deployed to measure the water vapor amounts of the upper troposphere during FIRE II (e.g. Raman lidar, CLASS sonds and new cryogenic frost hygrometer on-board aircraft). The formation, maintenance and dissipation of cirrus clouds involve the time variation of the water budget of the upper troposphere. The GOES 6.7 mu m radiance observations are sensitive to the upper tropospheric relative humidity, and therefore proved extremely valuable in planning aircraft missions during the field phase of FIRE II. Warm 6.7 mu m equivalent black body temperatures indicate a relatively dry upper troposphere and were associated with regions generally free of cirrus clouds. Regions that were colder, implying more moisture was available may or may not have had cirrus clouds present. Animation of a time sequence of 6.7 mu m images was particularly useful in planning various FIRE missions. The 6.7 mu m observations can also be very valuable in the verification of model simulations and describing the upper tropospheric synoptic conditions. A quantitative analysis of the 6.7 mu m measurement is required to successfully incorporate these satellite observations into describing the upper tropospheric water vapor budget. Recently, Soden and Bretherton (1993) have proposed a method of deriving an upper tropospheric humidity based on observations from the GOES 6.7 mu m observations. The method is summarized in the next section. In their paper they compare their retrieval method to radiance simulations. Observations were also compared to ECMWF model output to assess the model performance. The FIRE experiment provides a unique opportunity to further verify the GOES upper tropospheric relative humidity retrieval scheme by providing (1) aircraft observations to cross-validate the calibration of the GOES 6.7 mu m channel, (2) accurate upper tropospheric water vapor concentrations for verification, and (3) veritical variability of upper tropospheric water vapor.

Soden, B. J.↗

DOE OSTI2016

Phase relations in the Fe-FeSi system at high pressures and temperatures

The Earth's core is comprised mostly of iron and nickel, but it also contains several weight percent of one or more unknown light elements, which may include silicon. Therefore it is important to understand the high pressure, high temperature properties and behavior of alloys in the Fe–FeSi system, such as their phase diagrams. We determined melting temperatures and subsolidus phase relations of Fe–9 wt% Si and stoichiometric FeSi using synchrotron X-ray diffraction at high pressures and temperatures, up to ~200 GPa and ~145 GPa, respectively. Combining this data with that of previous studies, we generated phase diagrams in pressure–temperature, temperature–composition, and pressure–composition space. We find the B2 crystal structure in Fe–9Si where previous studies reported the less ordered bcc structure, and a shallower slope for the hcp+B2 to fcc+B2 boundary than previously reported. In stoichiometric FeSi, we report a wide B2+B20 two-phase field, with complete conversion to the B2 structure at ~42 GPa. The minimum temperature of an Fe–Si outer core is 4380 K, based on the eutectic melting point of Fe–9Si, and silicon is shown to be less efficient at depressing the melting point of iron at core conditions than oxygen or sulfur. At the highest pressures reached, only the hcp and B2 structures are seen in the Fe–FeSi system. We predict that alloys containing more than ~4–8 wt% silicon will convert to an hcp+B2 mixture and later to the hcp structure with increasing pressure, and that an iron–silicon alloy in the Earth's inner core would most likely be a mixture of hcp and B2 phases.

Fischer, Rebecca A.↗

DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

High performance high-power textured Mn/Cu-doped PIN-PMN-PT ceramics

Piezoelectric ceramics with combinatory soft and hard characteristics are highly desired for high-power applications. However, it remains grand challenge to achieve simultaneous presence of hard (e.g. high coercive field, E c ; high mechanical quality factor, Q m ) and soft (e.g. high piezoelectric constant, d; high electromechanical coupling factor, k) piezoelectric properties in piezoelectric ceramics since the mechanism controlling the hard behavior (pinned domain walls) will significantly reduce the soft behavior. Here, we address this grand challenge and demonstrate <001> textured MnO 2 and CuO co-doped Pb(In 1/2 Nb 1/2 )O 3- Pb(Mg 1/3 Nb 2/3 )O 3- PbTiO 3 (PIN-PMN-PT) ceramics exhibiting ultrahigh combined soft and hard piezoelectric properties (d 33 = 713 pC N –1 , k 31 = 0.52, Q m ≈950, E c = 9.6 kV cm –1 , tan δ = 0.45%). The outstanding electromechanical properties are explained by considering composition/phase selection, crystallographic anisotropy and defect engineering. Phase-field model in conjunction with high resolution electron microscopy and diffraction techniques is utilized to delineate the contributions arising from intrinsic piezoelectric response, domain dynamics, and local structural heterogeneity. Furthermore, these results will have significant impact in the development of high-power transducers and actuators.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Kinetics of the Formation of a Disordered Crystal Structure during High-Speed Solidification

A phase–field description is given for the kinetic transition in the structure of a binary ordering crystal growing from a supercooled liquid. The results are interpreted on the basis of the solution of the phasefield dynamics equation and the relaxation equation for the long-range order parameter at the diffuse crystal–liquid interface and in the bulk of the crystal. The critical temperatures for the variation of the growth rate and the long-range order parameter of a growing A{sub 50}B{sub 50} crystal are determined. A qualitative difference and analogies are found between the processes of nonequilibrium impurity trapping and the formation of a disordered structure of rapidly growing crystals. The results of the study are analyzed in comparison with the results of the theory of kinetic phase transitions [A.A. Chernov, Sov. Phys. JETP 26, 1182 (1967)] and the experimental data on the high-speed solidification of congruently melting samples [H. Hartmann et al., Europhys. Lett. 87, 40007 (2009)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Spin state and spectroscopic modes of multiferroic BiFeO 3

Spectroscopic modes provide the most sensitive probe of the very weak interactions responsible for the properties of the long-wavelength cycloid in the multiferroic phase of BiFeO 3 below T N ≈ 640 K. Three of the four modes measured by terahertz (THz) and Raman spectroscopies were recently identified using a simple microscopic model. While a Dzyaloshinskii-Moriya (DM) interaction D along [-1, 2, -1] induces a cycloid with wave vector (2π/α) (0.5 + δ, 0.5, 0.5 - δ) (δ ≈ 0.0045), easy-axis anisotropy K along the [1, 1, 1] direction of the electric polarization P induces higher harmonics of the cycloid, which split the ${\Psi}_{1}$ modes at 2.49 and 2.67 meV and activate the ${{\Phi}}_{2}$ mode at 3.38 meV. However, that model could not explain the observed low-frequency mode at about 2.17 meV. We now demonstrate that an additional DM interaction D' along [1, 1, 1] not only produces the observed weak ferromagnetic moment of the high-field phase above 18 T but also activates the spectroscopic matrix elements of the nearly degenerate, low-frequency ${\Psi}_{0}$ and ${\Phi}_{1}$ modes, although their scattering intensities remain extremely weak. Even in the absence of easy-axis anisotropy, D' produces cycloidal harmonics that split ${\Psi}_{1}$ and activate ${\Phi}_{2}$. However, the observed mode frequencies and selection rules require that both D' and K are nonzero. This work also resolves an earlier disagreement between spectroscopic and inelastic neutron-scattering measurements.

Fishman, Randy Scott↗

DOE OSTI2018

Effect of Coherent Lattice Mismatch on the Morphology and Kinetics of Ordered Precipitates

The morphological evolution and precipitation kinetics of ordered precipitates under the influence of lattice mismatch were studied by using the phase field model. The variation of the average aspect ratio of the precipitates and their distributions was investigated quantitatively, and the relationship of particles shape and particles fraction with the variation of the aspect ratio was determined. As the lattice mismatch increases, the coarsening rate constants and the particles number density decrease, the particles size distribution (PSD) becomes narrower, and the peak value of the PSD becomes lower than the value obtained by the Lifshitz–Slyozov–Wagner theory, while it is close to the value obtained by the Brailsford–Wynblatt theory. The change rate of the particles number density shows four-stage characteristics and decreases as the lattice mismatch and time increase, indicating that the precipitation and coarsening are retarded for a large lattice mismatch and that a large lattice mismatch results in fewer particles being dispersed in the matrix phase. The morphology and the particles number density show that a suitable lattice mismatch can enhance the mechanical properties of the alloys.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Global Carbon Monoxide Products from Combined AIRS, TES and MLS Measurements on A-Train Satellites

This study tests a novel methodology to add value to satellite data sets. This methodology, data fusion, is similar to data assimilation, except that the background modelbased field is replaced by a satellite data set, in this case AIRS (Atmospheric Infrared Sounder) carbon monoxide (CO) measurements. The observational information comes from CO measurements with lower spatial coverage than AIRS, namely, from TES (Tropospheric Emission Spectrometer) and MLS (Microwave Limb Sounder). We show that combining these data sets with data fusion uses the higher spectral resolution of TES to extend AIRS CO observational sensitivity to the lower troposphere, a region especially important for air quality studies. We also show that combined CO measurements from AIRS and MLS provide enhanced information in the UTLS (upper troposphere/lower stratosphere) region compared to each product individually. The combined AIRS-TES and AIRS-MLS CO products are validated against DACOM (differential absorption mid-IR diode laser spectrometer) in situ CO measurements from the INTEX-B (Intercontinental Chemical Transport Experiment: MILAGRO and Pacific phases) field campaign and in situ data from HIPPO (HIAPER Pole-to-Pole Observations) flights. The data fusion results show improved sensitivities in the lower and upper troposphere (20-30% and above 20%, respectively) as compared with AIRS-only version 5 CO retrievals, and improved daily coverage compared with TES and MLS CO data.

combined AIRS↗

DOE OSTI2013

Phase relations and structural features in the system Ni-Zn-B

Phase relations for the system Ni-Zn-B have been established in the isothermal section at 800 Degree-Sign C based on X-ray powder diffraction and electron microprobe analyses of about 60 samples, which have been prepared by hot pressing of pre-annealed powder compacts of arc-melted master alloys Ni{sub x}B{sub y} and Zn-filings. Six ternary compounds (labeled {tau}{sub 1} to {tau}{sub 6}) were found to exist, which in some cases exhibit considerable mutual solid solubilities mostly as an exchange of Ni-Zn at constant B-content, but in the case of the so-called {tau}-phase {tau}{sub 1}-(Ni{sub 1-x}Zn{sub x}){sub 21}[Zn{sub 1-y-z}{open_square}{sub y}(B{sub 4}){sub z}]{sub 2}B{sub 6} (0.07{<=}x{<=}0.11, 0.07{<=}y{<=}0.53, 0{<=}z{<=}0.3) also with Zn/B substitution. Single crystal X-ray data analysis for the composition x=0.07, y=0.125, z=0.30, and a=1.05800(3) nm confirmed the Cr{sub 23}C{sub 6} type with space group Fm3{sup Macron }m, but revealed partial replacement of Zn-atoms by B{sub 4}-tetrahedra (R{sub F}=0.014). Whereas Ni/Zn exchange (at constant B-content) ranges at about 4-5 at% for {tau}{sub 4}-Ni{sub 3}ZnB{sub 2} and {tau}{sub 5}-Ni{sub 48}Zn{sub 32}B{sub 20}, it is below 3 at% for {tau}{sub 2}-Ni{sub 12}ZnB{sub 8-x} (x=0.43), {tau}{sub 3}-Ni{sub 21}Zn{sub 2}B{sub 20} and {tau}{sub 6}-Ni{sub 47}Zn{sub 23}B{sub 30}. The crystal structures of {tau}{sub 2}-Ni{sub 12}ZnB{sub 8-x} (x=0.43; Ni{sub 12}AlB{sub 8} type), {tau}{sub 3}-Ni{sub 21}Zn{sub 2}B{sub 20} (own type) and {tau}{sub 4}-Ni{sub 3}ZnB{sub 2} (own type) have been determined in our foregoing paper [8]. Due to the non-availability of suitable single crystals, the crystal structures of {tau}{sub 5}-Ni{sub 48}Zn{sub 32}B{sub 20} (body-centered orthorhombic; a=1.6(2) nm, b=0.63(7) nm, and c=0.27(0) nm, determined from TEM) and of {tau}{sub 6}-Ni{sub 47}Zn{sub 23}B{sub 30} have not been elucidated yet. Phase equilibria at 800 Degree-Sign C are dominated by a large three-phase field ({beta}B)+Ni{sub 2}Zn{sub 11}+{tau}{sub 3}, as practically all ternary compounds form at compositions with less than about 50 at% Ni. Furthermore, precise data on atom site distribution and positional parameters have been provided from X-ray single crystal refinements for Ni-borides, for which crystal structures hitherto have only been derived from X-ray diffraction photographs: o-Ni{sub 4}B{sub 3-x} (x=0.19; Pnma, a=1.9665(4) nm, b=0.29852(1) nm, c=0.65750(2) nm; R{sub F}=0.015) and m-Ni{sub 4}B{sub 3} (C2/c, a=0.64356(3) nm, b=0.48867(3) nm, c=0.78267(3) nm, {beta}=103.288(3) Degree-Sign , R{sub F}=0.021). - Graphical abstract: Ni-Zn-B isothermal section at 800 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Phase relations were determined for the system Ni-Zn-B at 800 Degree-Sign C. Black-Right-Pointing-Pointer Existence of six ternary compounds ({tau}{sub 1}-{tau}{sub 6}) has been confirmed at 800 Degree-Sign C. Black-Right-Pointing-Pointer Homogeneity range for {tau}{sub 1} with respect to Ni/Zn and Zn/B at 800 Degree-Sign C has been determined. Black-Right-Pointing-Pointer The crystal structures of {tau}{sub 5}-Ni{sub 48}Zn{sub 32}B{sub 20} from TEM (oI, a=1.6(2) nm, b=0.63(7) nm, and c=0.27(0) nm). Black-Right-Pointing-Pointer Precise data on {tau}{sub 1}-(Ni{sub 1-x}Zn{sub x}){sub 21}[Zn{sub 1-y-z{open_square}y}(B{sub 4}){sub z}]{sub 2}B{sub 6} (0.07{<=}x{<=}0.11, 0.07{<=}y{<=}0.53, 0{<=}z{<=}0.3), o-Ni{sub 4}B{sub 3-x} and m-Ni{sub 4}B{sub 3} have been presented.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Domain wall stability in ferroelectrics with space charges

Significant effect of semiconductor properties on domain configurations in ferroelectrics is demonstrated, especially in the case of doped materials. Phase field simulations are performed for ferroelectrics with space charges due to donors and electronic charge carriers. The free charges introduced thereby can act as a source for charge compensation at domain walls with uncompensated polarization bound charges. Results indicate that the equilibrium position of a domain wall with respect to its rotation in a head-to-head or a tail-to-tail domain configuration depends on the charge defect concentration and the Fermi level position.

36 MATERIALS SCIENCE↗