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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.

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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mechanical Characteristics of Additively Manufactured ODS 316L and 316H Alloys with and Without Post-build Processing

This research aims to explore an accelerated development path for oxide dispersion-strengthened (ODS) alloys by integrating additive manufacturing (AM) technologies with recent advances in ODS materials and traditional manufacturing methods. Novel AM and post-build processing routes have been developed for ODS austenitic alloys, specifically Fe-Cr-Ni alloys like 316L and 316H. Electron microscopy and mechanical characterizations were conducted to evaluate the effects of process variables on microstructure and properties, aiming for an economically feasible route property optimization. Traditionally, ODS alloy production involves multi-day high-energy mechanical milling of alloy powder with yttria (Y 2 O 3 ) followed by powder consolidation via extrusion or other methods and additional thermomechanical processing (TMP) for property control. Here, to address these challenges associated with this complex and costly approach, we propose exploring alternative, cost-effective processing routes focusing on AM and traditional TMP methods. The new ODS alloy processing routes have achieved up to a 400% increase in yield strength and a 60% increase in ultimate tensile strength compared to wrought stainless steels while still maintaining significant ductility and fracture toughness. This paper details the novel and economical AM-based processing routes for ODS austenitic alloys, combined with post-build TMPs, and discusses the mechanical and microstructural characteristics of the developed materials.

Byun, Thak Sang [Oak Ridge National Laboratory (OR↗
DOE OSTI2021

Determination of impurities in cubic boron nitride (cBN) by inductively coupled plasma mass spectrometry (ICPMS)

The phase stability of cBN is critically dependent on the content and amount of impurities present. While studies have shown qualitatively that the addition of certain impurities can either increase or decrease the cBN-hBN phase transition temperature, studies have yet to show this effect quantitatively. This is because analytical methods to characterize minor and trace impurities in cBN are currently lacking. To this end, we present flux fusion methods capable of fully digesting cBN samples for ICPMS analyses. The materials used in this study are commercially available cBN powders in three different sizes. Two types of fluxes (LiOH and NaOH·H 2 O) are utilized so that both Li and Na impurities can be determined. To ensure the accuracy of Si measurements, a column chromatography method has been developed to purify Si from flux materials in order to increase the amount of dissolved sample sent to the ICP. Detection limits have been determined using procedural blanks and are found to be below 20 μg/g for all 58 elements analyzed except for Si, for which the detection limit is 312 μg/g. Nonetheless, all cBN powders studied are found to have high Si impurity levels that are above detection limit. This study provides a much-needed analytical protocol to enable comprehensive screening of impurities in cBN.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ferromagnetism in Pr-rich binary Pr 7 Ru 3 intermetallic compound

We present the synthesis and experimental characterization of the binary intermetallic compound Pr 7 Ru 3 . The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr 7 Ru 3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1) Å and c = 6.5959(5) Å. Magnetization, resistivity, and heat capacity measurements reveal a ferromagnetic transition in Pr 7 Ru 3 with the Curie temperature T C ~ 24.5 K. The bulk transition is confirmed by a large λ-shape anomaly observed in the specific heat measurement. The magnetic susceptibility above the transition obeys the modified Curie-Weiss law with a positive Curie-Weiss temperature $\ominus$ CW = 30(1) K and an effective magnetic moment of 3.39(1) μ B /Pr. Resistivity data for Pr 7 Ru 3 reveals metallic-like behavior with a clear anomaly at the transition temperature which is smeared by an applied magnetic field. We also synthesized high-quality nonmagnetic analog La 7 Ru 3 for which superconducting transition is observed with T c = 1.95 K, in agreement with the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydration of α-UO 3 following storage under controlled conditions of temperature and relative humidity

Changes in chemical speciation of uranium oxides following storage under varied conditions of temperature and relative humidity are valuable for characterizing material provenance. In this study, subsamples of high purity α-UO 3 were stored under four sets of controlled conditions of temperature and relative humidity over several years, and then measured periodically for chemical speciation. Powder X-ray diffraction (XRD) analysis and extended X-ray absorption fine structure spectroscopy confirm hydration of α-UO 3 to a schoepite-like end product following storage under each of the varied storage conditions, but the species formed during exposure to the lower relative humidity and lower temperature condition follows different trends from those formed under the other three storage conditions (high relative humidity with high or low temperatures, and low relative humidity with a high temperature). Thermogravimetry coupled with XRD analysis was carried out to distinguish desorption pathways of water from the hydrated end products. Density functional theory calculations discern changes in the structure of α-UO 3 following incorporation of 1, 2 or 3 H 2 O molecules or 1, 2 or 3 OH groups into the orthorhombic lattice, revealing differences in lattice constants, U–O bond lengths, and U–U distances. The collective results from this analysis are in contrast to analogous studies that report that U 3 O 8 is oxidized and hydrated in air during storage under high relative humidity conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Mechanical Performance of Additively Manufactured ODS 316L and 316H Stainless Steels

This work package within the Advanced Materials and Manufacturing Technologies (AMMT) program focused on the mechanical and microstructural characterization of oxide dispersion strengthened (ODS) stainless steels produced using advanced manufacturing techniques. The research aimed to identify an accelerated development path for ODS alloys by integrating additive manufacturing (AM) technologies with recent advancements in ODS materials and traditional manufacturing methods. For FY 24, the research specifically targeted exploring an accelerated development path for ODS alloys by combining AM technologies with these advancements. Novel AM and post-build processing routes were developed for ODS austenitic alloys, including Fe-Cr-Ni alloys such as 316L and 316H. Electron microscopy and mechanical characterizations were conducted to evaluate the impact of process variables on microstructure and properties, with the goal of optimizing these properties economically. Traditionally, producing ODS alloys involves multi-day, high-energy mechanical milling of alloy powder with yttria powder, followed by milled-powder consolidation through extrusion or other methods, and additional thermomechanical processing (TMP) for property control. To overcome the challenges associated with this complex and costly approach, we propose exploring alternative, cost-effective processing routes that emphasize AM and traditional TMP methods. The new processing routes for ODS alloys have achieved significantly higher strengths—several times greater than those of wrought stainless steels—while maintaining substantial ductility and fracture toughness. This report outlines the novel and economical AM-based processing routes for ODS austenitic alloys, combined with post-build TMPs, and discusses the mechanical and microstructural characteristics of the developed materials.

36 MATERIALS SCIENCE↗
NASA NTRS1986

NDE of structural ceramics

Radiographic, ultrasonic, scanning laser acoustic microscopy (SLAM), and thermo-acoustic microscopy techniques were used to characterize silicon nitride and silicon carbide modulus-of-rupture test specimens in various stages of fabrication. Conventional and microfocus X-ray techniques were found capable of detecting minute high density inclusions in as-received powders, green compacts, and fully densified specimens. Significant density gradients in sintered bars were observed by radiography, ultrasonic velocity, and SLAM. Ultrasonic attenuation was found sensitive to microstructural variations due to grain and void morphology and distribution. SLAM was also capable of detecting voids, inclusions and cracks in finished test bars. Consideration is given to the potential for applying thermo-acoustic microscopy techniques to green and densified ceramics. The detection probability statistics and some limitations of radiography and SLAM also are discussed.

Klima, S. J.↗
NASA NTRS1986

NDE of structural ceramics

Radiographic, ultrasonic, scanning laser acoustic microscopy (SLAM), and thermo-acoustic microscopy techniques were used to characterize silicon nitride and silicon carbide modulus-of-rupture test specimens in various stages of fabrication. Conventional and microfocus X-ray techniques were found capable of detecting minute high density inclusions in as-received powders, green compacts, and fully densified specimens. Significant density gradients in sintered bars were observed by radiography, ultrasonic velocity, and SLAM. Ultrasonic attenuation was found sensitive to microstructural variations due to grain and void morphology and distribution. SLAM was also capable of detecting voids, inclusions and cracks in finished test bars. Consideration is given to the potential for applying thermo-acoustic microscopy techniques to green and densified ceramics. The detection probability statistics and some limitations of radiography and SLAM also are discussed.

Klima, S. J.↗
NASA NTRS1993

An overview of the NASA textile composites program

The NASA Langley Research Center is conducting and sponsoring research to explore the benefits of textile reinforced composites for civil transport aircraft primary structures. The objective of this program is to develop and demonstrate the potential of affordable textile reinforced composite materials to meet design properties and damage tolerance requirements of advanced aircraft structures. In addition to in-house research, the program includes major participation by the aircraft industry and aerospace textile companies. The major program elements include development of textile preforms, processing science, mechanics of materials, experimental characterization of materials, and development and evaluation of textile reinforced composite structural elements and subcomponents. The NASA Langley in-house research is focused on science-based understanding of resin transfer molding (RTM), development of powder-coated towpreg processes, analysis methodology, and development of a performance database on textile reinforced composites. The focus of the textile industry participation is on development of multidirectional, damage-tolerant preforms, and the aircraft industry participation is in the areas of innovative design concepts, cost-effective fabrication, and testing of textile reinforced composite structural elements and subcomponents. Textile processes such as 3-D weaving, 2-D and 3-D braiding, and knitting/stitching are being compared with conventional laminated tape processes for improved damage tolerance. Through-the-thickness reinforcements offer significant damage tolerance improvements. However, these gains must be weighed against potential loss in in-plane properties such as strength and stiffness. Analytical trade studies are underway to establish design guidelines for the application of textile material forms to meet specific loading requirements. Fabrication and testing of large structural components are required to establish the full potential of textile reinforced composite materials. The goals of the NASA Langley-sponsored research program are to demonstrate technology readiness with subscale composite components by 1995 and to verify the performance of full-scale composite primary aircraft structural components by 1997. The status of textile reinforced composite structural elements under development by Boeing, Douglas, Lockheed, and Grumman are presented. Included are braided frames and woven/stitched wing and fuselage panels.

Dexter, H. Benson↗
NASA NTRS2009

Recent Developments in Ultra High Temperature Ceramics at NASA Ames

NASA Ames is pursuing a variety of approaches to modify and control the microstructure of UHTCs with the goal of improving fracture toughness, oxidation resistance and controlling thermal conductivity. The overall goal is to produce materials that can perform reliably as sharp leading edges or nose tips in hypersonic reentry vehicles. Processing approaches include the use of preceramic polymers as the SiC source (as opposed to powder techniques), the addition of third phases to control grain growth and oxidation, and the use of processing techniques to produce high purity materials. Both hot pressing and field assisted sintering have been used to make UHTCs. Characterization of the mechanical and thermal properties of these materials is ongoing, as is arcjet testing to evaluate performance under simulated reentry conditions. The preceramic polymer approach has generated a microstructure in which elongated SiC grains grow in the form of an in-situ composite. This microstructure has the advantage of improving fracture toughness while potentially improving oxidation resistance by reducing the amount and interconnectivity of SiC in the material. Addition of third phases, such as Ir, results in a very fine-grained microstructure, even in hot-pressed samples. The results of processing and compositional changes on microstructure and properties are reported, along with selected arcjet results.

Johnson, Sylvia M.↗
DOE OSTI2022

Acid-base synthesis of aluminum iodate hexahydrate powder as a promising propellant oxidizer

In this study, an acid-base precipitation reaction is detailed to synthesize pure crystals of the oxidizer rich compound [Al(H 2 O) 6 ](IO 3 ) 3 (HIO 3 ) 2 and described here for the first time. The molecule is called aluminum iodate hexahydrate (AIH) and characterized for its energetic potential as an oxidizer in propellant applications. The synthesis method produced bipyramidal hexagonal crystals that are characterized physically and chemically by microscopy, pycnometry, and X-ray crystallography. Further energetic characterization is performed by bomb calorimetry, and impact, friction, and electrostatic discharge ignition sensitivity. This study introduces the potential of AIH as an alternative solid propellant by comparison to the properties of ammonium perchlorate (AP) and ammonium nitrate (AN).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Synthesis and Characterization of Chalcopyrite (CuInS2 and CuhInSe2) Colloidal Nanoparticles for Optoelectronic Applications via Low-Temperature Pyrolysis of Single-Source Precursors

Nanocrystalline (or quantum dot) materials hold potential as components of next-generation photovoltaic (PV) devices. The inclusion of quantum dots in PV devices has been proposed as a means to improve the efficiency of photon conversion (quantum dot solar cell), enable low-cost deposition of thin-films, provide sites for exciton dissociation, and pathways for electron transport. Quantum dots are also expected to be more resistant to degradation from electron, proton, and alpha particle radiation than the corresponding bulk material, a requirement for use in space solar ~sells. Chalcopyrite nanocrystals can be produced by low-temperature thermal decomposition of single-source precursors such as (PR3)2CuIn(ER')4 (R = Ph, R' = Et, E = S; R = R' = Ph, E = Se). Single-source precursors are molecules which contain all the necessary elements for synthesis of a desired material. Thermal decomposition of the precursor results in the formation of material with the correct stoichiometry as a nanocrystalline powder or a thin film, often at significantly lower temperatures than those typically employed for thin-film deposition by multi-source evaporation techniques, typically less than 500 C. We show that CuInSz and CuInSe2 nanocrystals can be synthesized from the precursors at temperatures as low as 250 C. The nanocrystals are characterized by optical spectroscopy, X-ray diffraction, and electron microscopy.

Castro, S. L.↗
NASA NTRSDate not supplied

Having a Come-Apart: Lessons Learned from Additively Manufactured Hardware Failures

NASA has been engaged with additively manufactured (AM) process and component development since the 2000’s. AM offers various technical advantages, such as enhanced hardware design complexity, part consolidation, and processing of novel alloys in addition to programmatic advantages for reduction in processing time and cost. The focus of much of the AM development at NASA has been to mature the various processes, characterize material properties, develop standards, produce demonstrator parts, and integrate AM hardware in liquid rocket engines. These aspects have been demonstrated through process and design iterations using a methodical characterization, test-fail-fix cycles, as well as application and dissemination of lessons learned. In addition to these fundamental demonstrations of the AM process and hardware development, alloys that provide performance advantages in the high temperature and high-pressure environments have been matured for use in rocket engines. These environments are challenging for any alloy and any design, and the AM process is required to fully meet the intended design requirements. The importance of proper AM process was made evident in the failure of a Laser Powder Bed Fusion (L-PBF) copper-alloy combustion chamber during a hot-fire test due to a degraded material quality resulted from an AM process issue. The hot-fire test aimed to demonstrate high duty cycle under a risk-tolerant development project, where consequences of component failure would be minimal. However, the unintentional component failure emphasized the necessity of robust material characterization and rigorous process control procedures for the safe use of AM components in critical applications. In part, such concerns motivate the AM certification approach that NASA has recently adopted in NASA-STD-6030 “Additive Manufacturing Requirements for Spaceflight Systems”. This presentation provides an overview of the previously mentioned failure, a discussion on the evaluation of the failed chamber and supplemental chambers produced at the same time, a representative material samples that included intentional build witness lines, and a summary of the key results and recommendations from the evaluations. NASA continues to approach AM processes and designs with a level of risk and acceptance of failures that is appropriate for the project objectives, with the overall goal of safe implementation of AM technology and transferring AM technology into commercial space applications. The objective of this presentation is to provide awareness to the community working critical and non-critical AM components and the lessons learned on proper implementation of AM.

Additive Manufacturing↗
DOE OSTI2024

Microstructural characterization and equibiaxial flexural strength of CeO 2 and Ti-doped CeO 2

In this study, the synthesis of CeO 2 and titanium dioxide (TiO 2 ) doped CeO 2 (TDC) monoliths are investigated, and their fracture strength is assessed using an equibiaxial flexure testing technique at room temperature. Pellets were synthesized using conventional powder processing and sintering methods to produce the desired characteristics. The TiO 2 dopant concentration was optimized at 0.1 wt % TiO 2 to obtain dense, solid-solution pellets with an enhanced grain microstructure. A ball-on-ring fixture was used to obtain the TRS and Weibull parameters of over 30 pellets for CeO 2 and 0.1 wt % TDC to compare fracture behavior. The TRS of CeO 2 pellets ranged from 88 to 160 MPa and the TRS of 0.1 wt % TDC pellets ranged from 102 to 171 MPa, both being consistent with published values. Weibull parameters, such as characteristic strength and Weibull modulus, were extracted as 129 MPa and 8.5 for CeO 2 and 150 MPa and 9.3 for 0.1 wt % TDC, respectively. Although Hertzian contact damage was observed on compressive surfaces, failure initiation occurred on the tensile surfaces of both types of samples. Fracture surface analysis for CeO 2 indicated a predominantly intergranular fracture while 0.1 wt % TDC had a predominantly transgranular fracture mode. Finally, the TRS of 0.1 wt % TDC resulted in increased Weibull parameters when compared to CeO 2 , indicating sample chemistry and microstructure impact mechanical behavior for these samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local structure elucidation of tungsten-substituted vanadium dioxide (V$$_{1-x}$$W$$_x$$O$$_2$$)

Abstract Initially, vanadium dioxide seems to be an ideal first-order phase transition case study due to its deceptively simple structure and composition, but upon closer inspection there are nuances to the driving mechanism of the metal-insulator transition (MIT) that are still unexplained. In this study, a local structure analysis across a bulk powder tungsten-substitution series is utilized to tease out the nuances of this first-order phase transition. A comparison of the average structure to the local structure using synchrotron x-ray diffraction and total scattering pair-distribution function methods, respectively, is discussed as well as comparison to bright field transmission electron microscopy imaging through a similar temperature-series as the local structure characterization. Extended x-ray absorption fine structure fitting of thin film data across the substitution-series is also presented and compared to bulk. Machine learning technique, non-negative matrix factorization, is applied to analyze the total scattering data. The bulk MIT is probed through magnetic susceptibility as well as differential scanning calorimetry. The findings indicate the local transition temperature ( $$T_c$$ T c ) is less than the average $$T_c$$ T c supporting the Peierls-Mott MIT mechanism, and demonstrate that in bulk powder and thin-films, increasing tungsten-substitution instigates local V-oxidation through the phase pathway VO $$_2\, \rightarrow$$ 2 → V $$_6$$ 6 O $$_{13} \, \rightarrow$$ 13 → V $$_2$$ 2 O $$_5$$ 5 .

Wilson, Catrina E. (ORCID:0000000173397318)↗
DOE OSTI2019

Evaluation of critical heat flux of ATF candidate coating materials in pool boiling

The critical heat flux (CHF) of potential accident tolerant fuel (ATF) cladding materials and concepts, Cr and FeCrAl coatings on zirconium-alloy substrates, was investigated experimentally. A cold spray process, which involves the propulsion of high velocity powder particles on to the substrate surface to form a coating upon impact, was used to create the coatings. Surface parameters such as contact angle, surface roughness, and morphology that are associated with CHF in pool boiling were characterized. Non-hydrodynamic effects of newly developed ATF candidate coating materials on CHF were also evaluated. The effects of thermal properties and coating thickness and expected challenges for evaluation of CHF for new ATF cladding materials development are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

From Structure to Function: Zn/Mn-Modified Maghemite as an Advanced Nanoplatform for Magnetic Hyperthermia and Radionuclide Therapy

The development of nanoplatforms capable of efficient heat generation and stable radionuclide delivery is essential for effective bimodal cancer therapy. Here, in this study, binary (Fe–M) and ternary (Fe–M–M′) metal oxide nanoparticles were synthesized via a polyol method optimized to produce flower-like γ-Fe 2 O 3 (maghemite) structures, with M and M′ representing Zn and/or Mn. Comprehensive structural and magnetic characterization was conducted to explain the relationship between composition, defect structure, and hyperthermic performance. The analyses revealed that cation substitution induced an Fe-site vacancy, primarily at octahedral positions, leading to local structural distortions, as confirmed by powder X-ray diffraction and pair distribution function analysis. The optimized composition, with Zn/Mn/Fe = 0.040:0.182:1, exhibited the highest concentration of vacancies and structural disorder. These vacancies altered the bonding environment, enhancing magnetic interactions at tetrahedral sites while weakening those at the octahedral positions. The resulting multicore nanoflowers (20–63 nm; core size 13–18 nm) displayed strong heating performance, with intrinsic loss power ranging from 0.34 to 5.77 nHm 2 kg –1 . The optimized sample achieved a temperature increase of 30 °C within 2 min and a specific absorption rate of 369 W g –1 . This composition was further coated with citrate (CA) and successfully radiolabeled with 177 Lu, achieving a radiolabeling yield of 92.7% and excellent stability, thus forming a robust nanoplatform for combined magnetic hyperthermia and radionuclide therapy. Biological evaluation of the optimized S5 composition revealed selective cytotoxicity toward HeLa and LS174 cells, while toxicity was significantly lower to A549, A375, and normal MRC-5 cells. Citrate coating of S5 nanoparticles (S5@CA) drastically reduced their cytotoxicity across all tested cell lines (IC 50 > 200 μg mL –1 ), confirming their enhanced biocompatibility for therapeutic applications. In HeLa cells subjected to magnetic hyperthermia, the viability decreased to approximately 84% after 30 min and 61% after 60 min of treatment, demonstrating the sustained hyperthermic effect at a controlled working temperature of 48 °C. These results underscore the effectiveness of cation substitution and vacancy engineering in tailoring the functional properties of maghemite-based nanomaterials for advanced multimodal cancer therapies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large Positive Zero-Field Splitting in the Cluster Magnet Ba 3 CeRu 2 O 9

Herein we present the synthesis and magnetic characterization of a polycrystalline sample of the 6H-perovskite Ba 3 CeRu 2 O 9 , which consists of Ru dimers based on face-sharing RuO 6 octahedra. Our low-temperature magnetic susceptibility, magnetization, and neutron powder diffraction results reveal a nonmagnetic singlet ground state for the dimers. Inelastic neutron scattering, infrared spectroscopy, and the magnetic susceptibility over a wide temperature range are best explained by a molecular orbital model with a zero-field splitting parameter D = 85 meV for the S tot = 1 electronic ground-state multiplet. This large value is likely due to strong mixing between this ground-state multiplet and low-lying excited multiplets, arising from a sizable spin molecular orbital coupling combined with an axial distortion of the Ru 2 O 9 units. Although the positive sign for the splitting ensures that Ba 3 CeRu 2 O 9 is not a single molecule magnet, our work suggests that the search for these interesting materials should be extended beyond Ba 3 CeRu 2 O 9 to other molecular magnets based on metal–metal bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structure and phase transitions in niobium and tantalum derived nanoscale transition metal perovskites, Ba(Ti,MV)O3, M=Nb,Ta

The prospect of creating ferroelectric or high permittivity nanomaterials provides motivation for investigating complex transition metal oxides of the form Ba(Ti, MV)O3, where M = Nb or Ta. Solid state processing typically produces mixtures of crystalline phases, rarely beyond minimally doped Nb/Ta. Using a modified sol-gel method, we prepared single phase nanocrystals of Ba(Ti, M)O3. Compositional and elemental analysis puts the empirical formulas close to BaTi0.5Nb0.5O3−δ and BaTi0.5Ta0.5O3−δ. For both materials, a reversible temperature dependent phase transition (non-centrosymmetric to symmetric) is observed in the Raman spectrum in the region 533–583 K (260–310 °C); for Ba(Ti, Nb)O3, the onset is at 543 K (270 °C); and for Ba(Ti, Ta)O3, the onset is at 533 K (260 °C), which are comparable with 390–393 K (117–120 °C) for bulk BaTiO3. The crystal structure was resolved by examination of the powder x-ray diffraction and atomic pair distribution function (PDF) analysis of synchrotron total scattering data. It was postulated whether the structure adopted at the nanoscale was single or double perovskite. Double perovskites (A2B′B″O6) are characterized by the type and extent of cation ordering, which gives rise to higher symmetry crystal structures. PDF analysis was used to examine all likely candidate structures and to look for evidence of higher symmetry. The feasible phase space that evolves includes the ordered double perovskite structure Ba2(Ti, MV)O6 (M = Nb, Ta) Fm-3m, a disordered cubic structure, as a suitable high temperature analog, Ba(Ti, MV)O3Pm-3m, and an orthorhombic Ba(Ti, MV)O3Amm2, a room temperature structure that presents an unusually high level of lattice displacement, possibly due to octahedral tilting, and indication of a highly polarized crystal.

Chemistry↗