The phase diagrams of beryllium and magnesium oxide at megabar pressures

We perform ab initio simulations of beryllium (Be) and magnesium oxide (MgO) at megabar pressures and compare their structural and thermodynamic properties. We make a detailed comparison of our two recently derived phase diagrams of Be [Wu et al., Phys. Rev. B 104, 014103 (2021)] and MgO [Soubiran and Militzer, Phys. Rev. Lett. 125, 175701 (2020)] using the thermodynamic integration technique, as they exhibit striking similarities regarding their shape. We explore whether the Lindemann criterion can explain the melting temperatures of these materials through the calculation of the Debye temperature at high pressure. From our free energy calculations, we obtained a melting curve for Be that is well represented by the fit Tm(P) = 1564K*[1 + P/(15.8037 GPa)]^0.414 , and a melting line of MgO, which can be well reproduced by the fit Tm(P) = 3010K*(1 + P/a)^(1/c) with a = 10.5797 GPa and c = 2.8683 for the B1 phase and a = 26.1163 GPa and c = 2.2426 for the B2 phase. Both materials exhibit negative Clapeyron slopes on the boundaries between the two solid phases that are strongly affected by anharmonic effects, which also influences the location of the solid-solid-liquid triple point. We find that the quasi-harmonic approximation underestimates the stability range of the low-pressure phases, namely hcp for Be and B1 for MgO. We also compute the phonon dispersion relations at low and high pressure for each of the phases of these materials, and also explore how the phonon density of states is modified by temperature. Finally, we derive secondary shock Hugoniot curves in addition to the principal Hugoniot curve for both materials, and study their offsets in pressure between solid and liquid branches.

Numerical Solution Strategies in Permeation Processes

In this work, the strategy for numerical solutions in transport processes is investigated. Permeation problems can be solved analytically or numerically by means of the Finite Difference Method (FDM), while choosing the Euler forward explicit or Euler backwards implicit formalism. The first method is the easiest and most commonly used, while the Euler backwards implicit is not yet well established and needs further development. Hereafter, a possible solution of the Crank-Nicolson algorithm is presented, which makes use of matrix multiplication and inversion, instead of the step-by-step FDM formalism. If one considers the one-dimensional diffusion case, the concentration of the elements can be expressed as a time dependent vector, which also contains the boundary conditions. The numerically stable matrix inversion is performed by the Branch and Bound (B&B) algorithm [2]. Furthermore, the paper will investigate, whether a larger time step can be used for speeding up the simulations. The stability range is investigated by eigenvalue estimation of the Euler forward and Euler backward. In addition, a third solver is considered, referred to as Combined Solver, that is made up of the last two ones. Finally, the Crank-Nicolson solver [9] is investigated. All these results are compared with the analytical solution. The solver stability is analyzed by means of the Steady State Eigenvector (SSEV), a mathematical entity which was developed ad hoc in the present work. In addition, the obtained results will be compared with the analytical solution by Daynes [6,7].

Natural and experimental high-pressure, shock-produced terrestrial and extraterrestrial materials

Hypervelocity impacts are among the fundamental phenomena occurring during the evolution of the solar system and are characterized by instantaneous ultrahigh pressure and temperature. Varied physicochemical changes have occurred in the building blocks of celestial bodies under such extreme conditions. The constituent material has transformed into a denser form, a high-pressure polymorph. The high-pressure polymorph is also thought to be the constituent of the deep Earth’s interior. Hence, experiments using a high-pressure and temperature generating apparatus have been conducted to clarify its crystal structure, pressure–temperature stability range, and transformation mechanisms. A natural high-pressure polymorph (mineral) is found from terrestrial and extraterrestrial rocks that experienced a hypervelocity impact. Mineralogists and planetary scientists have investigated high-pressure minerals in meteorites and rocks near terrestrial craters over a half-century. Here, we report brief reviews about the experiments producing high-pressure polymorphs and then summarize the research histories of high-pressure minerals occurring in shocked meteorites and rocks near terrestrial craters. Finally, some implications of high-pressure minerals found in impact-induced shocked rocks are also mentioned. Graphic abstract

Allinside Anatomic Arthroscopic (3A) Reconstruction of Irreparable TFCC Tear

Background In recent years, new arthroscopic techniques have been introduced to address the irreparable tears of the triangular fibrocartilage complex (TFCC) (Palmer type 1B, Atzei class 4) by replicating the standard Adams–Berger procedure. These techniques, however, show the same limitations of the open procedure in relation to the anatomically defective location of the radial origins of the radioulnar ligaments (RUL) and the risk of neurovascular and/or tendon injury. Aiming to improve the quality of reconstruction and reduce surgical morbidity, a novel arthroscopic technique was developed, with the advantages of reproducing the anatomical origins of the RUL ligaments and providing all-inside tendon graft (TG) deployment and fixation. Description of Technique The Allinside anatomic arthroscopic (3A) technique is indicated for TG reconstruction of irreparable TFCC tears in the absence of distal radioulnar joint (DRUJ) arthritis. Standard wrist arthroscopy portals are used. A small incision in the radial metaphyseal area and arthroscopic control are required to set a Wrist Drill Guide and create two converging tunnels, whose openings are at the radial anatomical origins of the RUL. An ulnar tunnel is drilled at the fovea from inside-out via the 6U portal. A 3-mm tendon strip, from the palmaris longus or extensor carpi radialis brevis, is woven through the tunnels and then secured into the ulnar tunnel with an interference screw. Postoperative immobilization with restricted forearm rotation is discontinued at 5 weeks, and then postoperative rehabilitation is started. Patients and Methods The 3A technique was applied on 5 patients (2 females and 3 males), with an average age 42 years. DRUJ stability, range of motion (ROM), pain (0–10 visual analogue scale [VAS]), grip strength, modified Mayo wrist score (MMWS), and patient satisfaction were used for evaluation before surgery and at follow-up. Results No intraoperative or early complications were registered. At a mean follow-up of 26 months, DRUJ was stable in all patients, which recovered 99% ROM. Pain VAS decreased from 7 to 0.6. Grip strength increased from 38 to 48.8 Kgs. There were 4 excellent results and 1 good result on MMWS. All patient showed high satisfaction. Conclusions Although the 3A technique requires dedicated instrumentation and arthroscopic expertise, it takes advantage of improved intra-articular vision and minimized surgical trauma to reduce the risk of complications and obtain promising functional results.

Influence of Carbon on the Microstructure Evolution and Hardness of Fe–13Cr–xC (x = 0–0.7 wt.%) Stainless Steel

The influence of carbon on the phase transformation behavior of stainless steels with the base chemical composition Fe–13Cr (wt.%), and carbon concentrations in the range of 0–0.7 wt.%, was studied at temperatures between −196 °C and liquidus temperature. Based on differential scanning calorimetry (DSC) measurements, the solidification mode changed from ferritic to ferritic–austenitic as the carbon concentration increased. The DSC results were in fair agreement with the thermodynamic equilibrium calculation results. In contrast to alloys containing nearly 0% C and 0.1% C, alloys containing 0.2–0.7% C exhibited a fully austenitic phase stability range without delta ferrite at high temperatures. Quenching to room temperature (RT) after heat treatment in the austenite range resulted in the partial transformation to martensite. Due to the decrease in the martensite start temperature, the fraction of retained austenite increased with the carbon concentration. The austenite fraction was reduced by cooling to −196 °C. The variation in hardness with carbon concentration for as-quenched steels with martensitic–austenitic microstructures indicated a maximum at intermediate carbon concentrations. Given the steady increase in the tetragonality of martensite at higher carbon concentrations, as confirmed by X-ray diffraction measurements, the variation in hardness with carbon concentration is governed by the amount and stability of austenite.

Thermostructural and Elastic Properties of PbTe and Pb0.884Cd0.116Te: A Combined Low-Temperature and High-Pressure X-ray Diffraction Study of Cd-Substitution Effects

Rocksalt-type (Pb,Cd)Te belongs to IV–VI semiconductors exhibiting thermoelectric properties. With the aim of understanding of the influence of Cd substitution in PbTe on thermostructural and elastic properties, we studied PbTe and Pb0.884Cd0.116Te (i) at low temperatures (15 to 300 K) and (ii) at high pressures within the stability range of NaCl-type PbTe (up to 4.5 GPa). For crystal structure studies, powder and single crystal X-ray diffraction methods were used. Modeling of the data included the second-order Grüneisen approximation of the unit-cell-volume variation, V(T), the Debye expression describing the mean square atomic displacements (MSDs), <u2>(T), and Birch–Murnaghan equation of state (BMEOS). The fitting of the temperature-dependent diffraction data provided model variations of lattice parameter, the thermal expansion coefficient, and MSDs with temperature. A comparison of the MSD runs simulated for the PbTe and mixed (Pb,Cd)Te crystal leads to the confirmation of recent findings that the cation displacements are little affected by Cd substitution at the Pb site; whereas the Te displacements are markedly higher for the mixed crystal. Moreover, information about static disorder caused by Cd substitution is obtained. The calculations provided two independent ways to determine the values of the overall Debye temperature, θD. The resulting values differ only marginally, by no more than 1 K for PbTe and 7 K for Pb0.884Cd0.116Te crystals. The θD values for the cationic and anionic sublattices were determined. The Grüneisen parameter is found to be nearly independent of temperature. The variations of unit-cell size with rising pressure (the NaCl structure of Pb0.884Cd0.116Te sample was conserved), modeled with the BMEOS, provided the dependencies of the bulk modulus, K, on pressure for both crystals. The K0 value is 45.6(2.5) GPa for PbTe, whereas that for Pb0.884Cd0.116Te is significantly reduced, 33.5(2.8) GPa, showing that the lattice with fractional Cd substitution is less stiff than that of pure PbTe. The obtained experimental values of θD and K0 for Pb0.884Cd0.116Te are in line with the trends described in recently reported theoretical study for (Pb,Cd)Te mixed crystals.

Experiences of Student Circus Arts Performers Undertaking a Shoulder Rehabilitation Program Via Telehealth Consultation During the COVID-19 Pandemic

OBJECTIVE: To explore the subjective experiences of student circus arts performers with atraumatic shoulder instability undertaking a 12-week shoulder rehabilitation program during the COVID-19 pandemic lockdown, in Melbourne, Australia. METHODS: Using a qualitative design, 14 circus arts students from the National Institute of Circus Arts (Australia) were individually interviewed via teleconsultation. All interviews were recorded, transcribed, and analysed using inductive thematic analysis. RESULTS: Five overarching themes were identified: (i) impact (physical and mental), (ii) opportunity, (iii) developing routine, (iv) client-therapist relationship, and (v) transformation. All participants reported positive physical changes to their shoulder including increases in strength, stability, range of motion, less pain, “clicking” and “clunking,” improved posture, muscle memory, as well as carry-over to functional circus activities. The pandemic’s mental impact varied across the cohort, with positive and negative experiences described in relation to cognitive, social, and affective factors. Most performers felt the pandemic provided an opportunity to focus on rehabilitation of their shoulder. The program effects were also underpinned by positive client-therapist relationships and a progressive transformation of learning where students gained knowledge of their condition, developed tools to manage their current shoulder impairment, and learned how to apply this new knowledge to future management of their condition. CONCLUSION: A shoulder exercise intervention delivered via teleconsultation during the COVID-19 pandemic resulted in subjective reports of positive physical changes to the participants’ shoulder health complaint. This was facilitated through client-physiotherapist relationships, providing structure during uncertain times, and by providing education to help in understanding their condition and its future management.

Paecilomyces variotii xylanase production, purification and characterization with antioxidant xylo-oligosaccharides production

Paecilomyces variotii xylanase was, produced in stirred tank bioreactor with yield of 760 U/mL and purified using 70% ammonium sulfate precipitation and ultra-filtration causing 3.29-fold purification with 34.47% activity recovery. The enzyme purity was analyzed on sodium dodecyl sulfate–polyacrylamide gel electrophoresis (SDS-PAGE) confirming its monomeric nature as single band at 32 KDa. Zymography showed xylan hydrolysis activity at the same band. The purified enzyme had optimum activity at 60 °C and pH 5.0. The pH stability range was 5–9 and the temperature stability was up 70 °C. Fe2+and Fe3+ exhibited inhibition of xylanase enzyme while Cu2+, Ca2+, Mg2+ and Mn2+ stimulated its activity. Mercaptoethanol stimulated its activity; however, Na2-EDTA and SDS inhibited its activity. The purified xylanase could hydrolyze beechwood xylan but not carboxymethyl cellulose (CMC), avicel or soluble starch. Paecilomyces variotii xylanase Km and Vmax for beechwood were determined to be 3.33 mg/mL and 5555 U/mg, respectively. The produced xylanase enzyme applied on beech xylan resulted in different types of XOS. The antioxidant activity of xylo-oligosaccharides increased from 15.22 to 70.57% when the extract concentration was increased from 0.1 to 1.5 mg/mL. The enzyme characteristics and kinetic parameters indicated its high efficiency in the hydrolysis of xylan and its potential effectiveness in lignocellulosic hydrolysis and other industrial application. It also suggests the potential of xylanase enzyme for production of XOS from biomass which are useful in food and pharmaceutical industries.

High-pressure behavior of disodered kesterite-type Cu2ZnSnS4

We have investigated the high-pressure structural and vibrational behavior of the disordered kesterite-type Cu2ZnSnS4 compound at ambient temperature. Our experimental and theoretical investigations have revealed a clear structural transition to a GeSb-type phase close to 15 GPa, a tetragonally distorted variant of the NaCl-type phase. The latter transformation is accompanied by a cationic coordination increase from fourfold to sixfold with respect to the sulfur anions. In addition, a change in the compressibility rate was detected at about 8 GPa within the pressure stability range of the disordered kesterite-type phase. Upon decompression, a disordered zinc blende/sphalerite structure is recovered. We discuss our findings in close conjunction with our recent high-pressure work on the ordered Cu2ZnSnS4 modification.