Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userRecent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates
137
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
AVO4 vanadates are materials of technological importance due to their variety of functional properties. They have applications as scintillators, thermophosphors, photocatalysts, cathodoluminescence, and laser-host materials. Studies at HP-HT are helpful for understanding the physical properties of the solid state, in special, the phase behavior of AVO4 materials. For instance, they have contributed to understand the macroscopic properties of vanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimental and theoretical studies, novel metastable phases with interesting physical properties have been discovered and the HP structural sequence followed by AVO4 oxides has been understood. Here, we will review HP studies carried out on the phase behavior of different AVO4 compounds. The studied materials include rare-earth vanadates and other compounds; for example, BiVO4, FeVO4, CrVO4, and InVO4. In particular, we will focus on discussing the results obtained by different research groups, who have extensively studied vanadates up to pressures exceeding 50 GPa. We will make a systematic presentation and discussion of the results reported in the literature. In addition, with the aim of contributing to the improvement of the actual understanding of the high-pressure properties of ternary oxides, the HP behavior of vanadates will be compared with related compounds; including phosphates, chromates, and arsenates. The behavior of nanomaterials under compression will also be briefly described and compared with their bulk counterpart. Finally, the implications of the reported studies on technological developments and geophysics will be commented and possible directions for the future studies will be proposed.
rate research
Read More
We have performed an experimental study of the crystal structure, lattice-dynamics, and optical properties of PbCrO4 (the mineral crocoite) at ambient and high pressures. In particular, the crystal structure, Raman-active phonons, and electronic band-gap have been accurately determined. X-ray-diffraction, Raman, and optical-absorption experiments have allowed us also to completely characterize two pressure-induced structural phase transitions. The first transition is isostructural, maintaining the monoclinic symmetry of the crystal, and having important consequences in the physical properties; among other a band-gap collapse is induced. The second one involves an increase of the symmetry of the crystal, a volume collapse, and probably the metallization of PbCrO4. The results are discussed in comparison with related compounds and the effects of pressure in the electronic structure explained. Finally, the room-temperature equation of state of the low-pressure phases is also obtained.
We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs; trigonal (phase I) and monoclinic (phases II and III). Phases I and III, at low pressure (0.2-0.8 GPa), transform into phase II, which has a monazite-type structure. At room temperature, this polymorph is stable up to 31.5 GPa. Calculations support these findings and predict the occurrence of an additional transition from the monoclinic monazite-type to a tetragonal scheelite-type structure (phase IV). This transition was experimentally found after the simultaneous application of pressure (28 GPa) and temperature (1500 K), suggesting that at room temperature the transition might by hindered by kinetic barriers. Calculations also predict an additional phase transition at 52 GPa, which exceeds the maximum pressure achieved in the experiments. This transition is from phase IV to an orthorhombic barite-type structure (phase V). We also studied the axial and bulk compressibility of BiPO4. Room-temperature pressure-volume equations of state are reported. BiPO4 was found to be more compressible than isomorphic rare-earth phosphates. The discovered phase IV was determined to be the less compressible polymorph of BiPO4. On the other hand, the theoretically predicted phase V has a bulk modulus comparable with that of monazite-type BiPO4. Finally, the isothermal compressibility tensor for the monazite-type structure is reported at 2.4 GPa showing that the direction of maximum compressibility is in the (010) plane at approximately 15 (21) degrees to the a axis for the case of our experimental (theoretical) study.
EXAFS spectroscopy experiments have been carried out on quartz-like GaAsO4 and AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high pressure crystalline form occurs at 9 GPa and is reversible upon decompression, whereas the second transition occurs at higher pressures and is irreversible. In GaAsO4, EXAFS measurements agree with the predicted transition from four- to six-fold coordination of oxygen atoms around the cations, but the two local coordination transformations are not dissociated; in fact, both As and Ga atoms exhibit a coordination change at the onset of the first phase transition, the rate of transformation being significantly higher for Ga atoms. In both cases, the average bond length increases very rapidly with pressure thus yielding the first compression stage after the transition. In the second stage, the average bond lengths increase slowly, ultimately reaching six-fold coordination above 28 GPa and 24 GPa for As and Ga respectively. The behaviour of the As K-edge EXAFS is the same for both compounds, and enables us to link the behaviour of Ga and Al atoms. The local transformations are well described and a direct link with phosphate berlinites seems timely.
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first release in 2018. The set of new materials comprise several hundred monolayers exfoliated from experimentally known layered bulk materials, (homo)bilayers in various stacking configurations, native point defects in semiconducting monolayers, and chalcogen/halogen Janus monolayers. The new properties include exfoliation energies, Bader charges, spontaneous polarisations, Born charges, infrared polarisabilities, piezoelectric tensors, band topology invariants, exchange couplings, Raman- and second harmonic generation spectra. We also describe refinements of the employed material classification schemes, upgrades of the computational methodologies used for property evaluations, as well as significant enhancements of the data documentation and provenance. Finally, we explore the performance of Gaussian process-based regression for efficient prediction of mechanical and electronic materials properties. The combination of open access, detailed documentation, and extremely rich materials property data sets make the C2DB a unique resource that will advance the science of atomically thin materials.
We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K, determining the phase boundary of the bcc-to-rhombohedral transition and melting temperatures at different pressures. Melting temperatures have also been established from the observation of temperature plateaus during laser heating, and the results from the density-functional theory calculations. Results obtained from our experiments and calculations are fully consistent and lead to an accurate determination of the melting curve of vanadium. These results are discussed in comparison with previous studies. The melting temperatures determined in this study are higher than those previously obtained using the speckle method, but also considerably lower than those obtained from shock-wave experiments and linear muffin-tin orbital calculations. Finally, a high-pressure high-temperature equation of state up to 120 GPa and 2800 K has also been determined.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
