Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

The origin of hyperferroelectricity in LiBO3 (B?=?V, Nb, Ta, Os).

ABSTRACT: The electronic and structural properties of LiBO3 (B?=?V, Nb, Ta, Os) are investigated via first-principles methods. We show that LiBO3 belong to the recently proposed hyperferroelectrics (hyperFEs), i.e., they all have unstable longitudinal optic phonon modes. Especially, the ferroelectric-like instability in the metal LiOsO3, whose optical dielectric constant goes to infinity, is a limiting case of hyperFEs. Via an effective Hamiltonian, we further show that, in contrast to normal proper ferroelectricity, in which the ferroelectric instability usually comes from long-range coulomb interactions, the hyperFE instability is due to the structure instability driven by short-range interactions. This could happen in systems with large ion size mismatches, which therefore provides a useful guidance in searching for novel hyperFEs.

SUBMITTER: Li P

PROVIDER: S-EPMC5046123 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

The origin of hyperferroelectricity in LiBO3 (B = V, Nb, Ta, Os).

Li Pengfei P Ren Xinguo X Guo Guang-Can GC He Lixin L

Scientific reports 20161003

The electronic and structural properties of LiBO3 (B = V, Nb, Ta, Os) are investigated via first-principles methods. We show that LiBO3 belong to the recently proposed hyperferroelectrics (hyperFEs), i.e., they all have unstable longitudinal optic phonon modes. Especially, the ferroelectric-like instability in the metal LiOsO3, whose optical dielectric constant goes to infinity, is a limiting case of hyperFEs. Via an effective Hamiltonian, we further show that, i ...[more]

PMID: 27694996

Similar Datasets

Origin of the enhanced Nb3Sn performance by combined Hf and Ta doping.

Project description:In recent years there has been an increasing effort in improving the performance of Nb3Sn for high-field applications, in particular for the fabrication of conductors suitable for the realization of the Future Circular Collider (FCC) at CERN. This challenging task has led to the investigation of new routes to advance the high-field pinning properties, the irreversibility and the upper critical fields (HIrr and Hc2, respectively). The effect of hafnium addition to the standard Nb-4Ta alloy has been recently demonstrated to be particularly promising and, in this paper, we investigate the origins of the observed improvements of the superconducting properties. Electron microscopy, Extended X-ray Absorption Fine Structure Spectroscopy (EXAFS) and Atom Probe Tomography (APT) characterization clearly show that, in presence of oxygen, both fine Nb3Sn grains and HfO2 nanoparticles form. Although EXAFS is unable to detect significant amounts of Hf in the A15 structure, APT does indeed reveal some residual intragrain metallic Hf. To investigate the layer properties in more detail, we created a microbridge from a thin lamella extracted by Focused Ion Beam (FIB) and measured the transport properties of Ta-Hf-doped Nb3Sn. Hc2(0) is enhanced to 30.8 T by the introduction of Hf, ~ 1 T higher than those of only Ta-doped Nb3Sn, and, even more importantly the position of the pinning force maximum exceeds 6 T, against the typical ~ 4.5-4.7 T of the only Ta-doped material. These results show that the improvements generated by Hf addition can significantly enhance the high-field performance, bringing Nb3Sn closer to the requirements necessary for FCC realization.

| S-EPMC8426368 | biostudies-literature

Photochemistry with Chlorine Trifluoride: Syntheses and Characterization of Difluorooxychloronium(V) Hexafluorido(non)metallates(V), [ClOF2 ][MF6 ] (M=V, Nb, Ta, Ru, Os, Ir, P, Sb).

Project description:A photochemical route to salts consisting of difluorooxychloronium(V) cations, [ClOF2 ]+ , and hexafluorido(non)metallate(V) anions, [MF6 ]- (M=V, Nb, Ta, Ru, Os, Ir, P, Sb) is presented. As starting materials, either metals, oxygen and ClF3 or oxides and ClF3 are used. The prepared compounds were characterized by single-crystal X-ray diffraction and Raman spectroscopy. The crystal structures of [ClOF2 ][MF6 ] (M=V, Ru, Os, Ir, P, Sb) are layer structures that are isotypic with the previously reported compound [ClOF2 ][AsF6 ], whereas for M=Nb and Ta, similar crystal structures with a different stacking variant of the layers are observed. Additionally, partial or full O/F disorder within the [ClOF2 ]+ cations of the Nb and Ta compounds occurs. In all compounds reported here, a trigonal pyramidal [ClOF2 ]+ cation with three additional Cl⋅⋅⋅F contacts to neighboring [MF6 ]- anions is observed, resulting in a pseudo-octahedral coordination sphere around the Cl atom. The Cl-F and Cl-O bond lengths of the [ClOF2 ]+ cations seem to correlate with the effective ionic radii of the MV ions. Quantum-chemical, solid-state calculations well reproduce the experimental Raman spectra and show, as do quantum-chemical gas phase calculations, that the secondary Cl⋅⋅⋅F interactions are ionic in nature. However, both solid-state and gas-phase quantum-chemical calculations fail to reproduce the increases in the Cl-O bond lengths with increasing effective ionic radius of M in [MF6 ]- and the Cl-O Raman shifts also do not generally follow this trend.

| S-EPMC7898883 | biostudies-literature

Synthesis and Characterization of a Novel Biocompatible Alloy, Ti-Nb-Zr-Ta-Sn.

Project description:Many current-generation biomedical implants are fabricated from the Ti-6Al-4V alloy because it has many attractive properties, such as low density and biocompatibility. However, the elastic modulus of this alloy is much larger than that of the surrounding bone, leading to bone resorption and, eventually, implant failure. In the present study, we synthesized and performed a detailed analysis of a novel low elastic modulus Ti-based alloy (Ti-28Nb-5Zr-2Ta-2Sn (TNZTS alloy)) using a variety of methods, including scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and tensile test. Additionally, the in vitro biocompatibility of the TNZTS alloy was evaluated using SCP-1, SaOs-2, and THP-1 cell lines and primary human osteoblasts. Compared to Ti-6Al-4V, the elastic modulus of TNZTS alloy was significantly lower, while measures of its in vitro biocompatibility are comparable. O2 plasma treatment of the surface of the alloy significantly increased its hydrophilicity and, hence, its in vitro biocompatibility. TNZTS alloy specimens did not induce the release of cytokines by macrophages, indicating that such scaffolds would not trigger inflammatory responses. The present results suggest that the TNZTS alloy may have potential as an alternative to Ti-6Al-4V.

| S-EPMC8509052 | biostudies-literature

Modifying Metastable Sr1-xBO3-δ (B = Nb, Ta, and Mo) Perovskites for Electrode Materials.

Project description:The presence of surface/deep defects in 4d- and 5d-perovskite oxide (ABO3, B = Nb, Ta, Mo, etc.) nanoparticles (NPs), originating from multivalent B-site cations, contributes to suppressing their metallic properties. These defect states can be removed using a H2/Ar thermal treatment, enabling the recovery of their electronic properties (i.e., low electrical resistivity, high carrier concentration, etc.) as expected from their electronic structure. Therefore, to engineer the electronic properties of these metastable perovskites, an oxygen-controlled crystallization approach coupled with a subsequent H2/Ar treatment was utilized. A comprehensive study of the effect of the post-treatment time on the electronic properties of these perovskite NPs was performed using a combination of scattering, spectroscopic, and computational techniques. These measurements revealed that a metallic-like state is stabilized in these oxygen-reduced NPs due to the suppression of deep rather than surface defects. Ultimately, this synthetic approach can be employed to synthesize ABO3 perovskite NPs with tunable electronic properties for application into electrochemical devices.

| S-EPMC8289236 | biostudies-literature

Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques.

Project description:Over last 15 years high-entropy alloys (HEAs) and complex concentrated alloys (CCAs) have gained much appreciation for their numerous superior properties. In this paper we have shown a novel simulation methodology to realistically predict the nanometer level local structural features of complex Ta0.25Nb0.25Hf0.25Zr0.25 HEA. This involves prediction of the morphology of the short-range clustering (SRCs), their quantitative atomic composition at the nano level and the thermodynamic aspects. An alloy structure model containing 11664 atoms was created and this was subjected to structure evolution at 1800?°C. The structure evolution technique is based on a combined hybrid Monte Carlo and molecular dynamics (MC/MD) approach. The simulated results from this work are further validated against experiments and material characterizations reported in literature and done by high-resolution transmission electron micrograph (HRTEM) for the nano-level microstructure, atom probe tomography (APT) for the local chemical compositions and X-ray diffraction at synchrotron sources for the local lattice relaxation effects. This work qualitatively and quantitatively reproduces the materials characterization results reasonably well from the developed simulation methodologies. The structure evolution methods as described in this work are based on independent computer simulations and does not involve any manual intervention for input based on experiments on evolving SRCs. This work shows the potential of utilizing MC/MD based computational methods to reduce the number of costly experimental characterizations and accelerate the pace for materials development.

| S-EPMC6841691 | biostudies-literature

Nb/Ta systematics in arc magma differentiation and the role of arclogites in continent formation.

Project description:The surfaces of rocky planets are mostly covered by basaltic crust, but Earth is unique in that it also has extensive regions of felsic crust, manifested in the form of continents. Exactly how felsic crust forms when basaltic magmas are the dominant products of melting the mantles of rocky planets is unclear. A fundamental part of the debate is centered on the low Nb/Ta of Earth's continental crust (11-13) compared to basalts (15-16). Here, we show that during arc magma differentiation, the extent of Nb/Ta fractionation varies with crustal thickness with the lowest Nb/Ta seen in continental arc magmas. Deep arc cumulates (arclogites) are found to have high Nb/Ta (average ~19) due to the presence of high Nb/Ta magmatic rutiles. We show that the crustal thickness control of Nb/Ta can be explained by rutile saturation being favored at higher pressures. Deep-seated magmatic differentiation, such as in continental arcs and other magmatic orogens, is thus necessary for making continents.

| S-EPMC6335430 | biostudies-literature

Tantalum, easy as Pi: understanding differences in metal-imido bonding towards improving Ta/Nb separations.

Project description:The separation and purification of niobium and tantalum, which co-occur in natural sources, is difficult due to their similar physical and chemical properties. The current industrial method for separating Ta/Nb mixtures uses an energy-intensive process with caustic and toxic conditions. It is of interest to develop alternative, fundamental methodologies for the purification of these technologically important metals that improve upon their environmental impact. Herein, we introduce new Ta/Nb imido compounds: M( t BuN)(TriNOx) (1-M) bound by the TriNOx3- ligand and demonstrate a fundamental, proof-of-concept Ta/Nb separation based on differences in the imido reactivities. Despite the nearly identical structures of 1-M, density functional theory (DFT)-computed electronic structures of 1-M indicate enhanced basic character of the imido group in 1-Ta as compared to 1-Nb. Accordingly, the rate of CO2 insertion into the M[double bond, length as m-dash]Nimido bond of 1-Ta to form a carbamate complex (2-Ta) was selective compared to the analogous, unobserved reaction with 1-Nb. Differences in solubility between the imido and carbamate complexes allowed for separation of the carbamate complex, and led to an efficient Ta/Nb separation (S Ta/Nb = 404 ± 150) dependent on the kinetic differences in nucleophilicities between the imido moieties in 1-Ta and 1-Nb.

| S-EPMC9200122 | biostudies-literature

Large pinning forces and matching effects in YBa2Cu3O(7-?) thin films with Ba2Y(Nb/Ta)O6 nano-precipitates.

Project description:The addition of mixed double perovskite Ba2Y(Nb/Ta)O6 (BYNTO) to YBa2Cu3O(7-?) (YBCO) thin films leads to a large improvement of the in-field current carrying capability. For low deposition rates, BYNTO grows as well-oriented, densely distributed nanocolumns. We achieved a pinning force density of 25 GN/m(3) at 77 K at a matching field of 2.3 T, which is among the highest values reported for YBCO. The anisotropy of the critical current density shows a complex behavior whereby additional maxima are developed at field dependent angles. This is caused by a matching effect of the magnetic fields c-axis component. The exponent N of the current-voltage characteristics (inversely proportional to the creep rate S) allows the depinning mechanism to be determined. It changes from a double-kink excitation below the matching field to pinning-potential-determined creep above it.

| S-EPMC4758043 | biostudies-literature

On the Microstructure and Properties of Nb-Ti-Cr-Al-B-Si-X (X = Hf, Sn, Ta) Refractory Complex Concentrated Alloys.

Project description:We studied the effect of the addition of Hf, Sn, or Ta on the density, macrosegregation, microstructure, hardness and oxidation of three refractory metal intermetallic composites based on Nb (RM(Nb)ICs) that were also complex concentrated alloys (i.e., RM(Nb)ICs/RCCAs), namely, the alloys TT5, TT6, and TT7, which had the nominal compositions (at.%) Nb-24Ti-18Si-5Al-5B-5Cr-6Ta, Nb-24Ti-18Si-4Al-6B-5Cr-4Sn and Nb-24Ti-17Si-5Al-6B-5Cr-5Hf, respectively. The alloys were compared with B containing and B free RM(Nb)ICs. The macrosegregation of B, Ti, and Si was reduced with the addition, respectively of Hf, Sn or Ta, Sn or Ta, and Hf or Sn. All three alloys had densities less than 7 g/cm3. The alloy TT6 had the highest specific strength in the as cast and heat-treated conditions, which was also higher than that of RCCAs and refractory metal high entropy alloys (RHEAs). The bcc solid solution Nbss and the tetragonal T2 and hexagonal D88 silicides were stable in the alloys TT5 and TT7, whereas in TT6 the stable phases were the A15-Nb3Sn and the T2 and D88 silicides. All three alloys did not pest at 800 °C, where only the scale that was formed on TT5 spalled off. At 1200 °C, the scale of TT5 spalled off, but not the scales of TT6 and TT7. Compared with the B free alloys, the synergy of B with Ta was the least effective regarding oxidation at 800 and 1200 °C. Macrosegregation of solutes, the chemical composition of phases, the hardness of the Nbss and the alloys, and the oxidation of the alloys at 800 and 1200 °C were considered from the perspective of the Niobium Intermetallic Composite Elaboration (NICE) alloy design methodology. Relationships between properties and the parameters VEC, δ, and Δχ of alloy or phase and between parameters were discussed. The trends of parameters and the location of alloys and phases in parameter maps were in agreement with NICE.

| S-EPMC8715753 | biostudies-literature

Effect of Zr, V, Nb, Mo, and Ta substitutions on magnetic properties and microstructure of melt-spun SmCo5 magnets.

Project description:We have investigated effects of metal substitutions on the magnetic properties and microstructure of melt-spun Sm-Co-Cu-Fe-M (M = Zr, V, Nb, Mo, Ta) magnets. We prepared melt-spun ribbons with compositions of Sm(Co1- x Cu x )5Fe0.54- y M y (x = 0.1-0.5, y = 0-0.43, M = Zr, V, Nb, Mo, Ta). For compositions of Sm(Co1- x Cu x )5Fe0.54 (x = 0.1-0.5), coercivity increased with increasing of annealing temperature, and a high coercivity of 17.6 kOe was obtained at a Cu content of x = 0.3. The coercivity was found to increase with increasing melting point of the substitution element. A high coercivity of 24.5 kOe was obtained for a composition of Sm(Co0.7Cu0.3)5Fe0.34Ta0.2.

| S-EPMC3977824 | biostudies-other