High-Pressure Phase Transitions of PbTe Using the First-Principles Calculations

High-pressure structural phase transitions in PbTe are investigated by means of the first principles total energy calculations within the generalized gradient approximation （GOAl and local density approximation CLDA） by using the density functional theory. First principle calculation shows that PbTe is stable with the NaCl-type （B1） structure under amSient conditions and transforms to the CsCl-type （B2） structure under high pressure via an intermediate phase. Two candidate structures of the intermediate phase, namely Prima and Cmcm, are chosen for total energy calculations and discussed. It indicates that the intermediate phase adopts the Pnma structure rather than the Cmcm structure, and lattice parameters of the Pnma phase calculated by using OGA and LDA are in consistent with experimental results.

High-Pressure Phase Transitions of Cubic Y_2O_3 under High Pressures by In-situ Synchrotron X-Ray Diffraction

High-pressure phase transitions of cubic Y_2O_3 are investigated using in situ synchrotron x-ray diffraction in a diamond anvil cell up to 36.3 GPa. The pressure-induced phase transitions of cubic Y_2O_3, which display apparent inconsistencies in previous studies, are verified to be from a cubic phase to a monoclinic phase and further to a hexagonal phase at 11.7 and 21.6 GPa, respectively. The hexagonal Y_2O_3 displays noticeable anisotropic compressibility due to its layered structure and it is stable up to the highest pressure in the present study. A third-order Birch–Murnaghan fit based on the observed pressure-volume data yields zero pressure bulk moduli of180(3), 196(7) and 177(7) GPa for cubic, monoclinic and hexagonal phases, respectively.

High-pressure Phase Equilibria for Binary Ethanol System Containing Supercritical CO_2

High-pressure phase behavior of supercritical (SC) CO2+ethanol system was investigated at 333.2 K,348.2K, 353.2K, 368.2K, 413.2K and 453.2K and pressure from 2.0MPa to 14.3MPa. The measurement was carried out in a cylindrical autoclave with a moveable piston and a window for adjustment and observation of phase equilibria at given T and p. The samples were taken from two coexisting phases and were analyzed to obtain their compositions. It is shown that the solubility of SC CO2 in ethanol increases drastically with pressures at the given temperature, but the content of ethanol in CO2-rich phase increase faintly.

High-pressure phase transitions of anorthosite crust in the Earth's deep mantle

We investigated phase relations, mineral chemistry, and density of lunar highland anorthosite at conditions up to 125 GPa and 2000 K. We used a multi-anvil apparatus and a laser-heated diamond-anvil cell for this purpose. In-situ X-ray diffraction measurements at high pressures and composition analysis of recovered samples using an analytical transmission electron microscope showed that anorthosite consists of garnet,CaAl_4Si_2O_(11)-rich phase(CAS phase), and SiO_2 phases in the upper mantle and the mantle transition zone.Under lower mantle conditions, these minerals transform to the assemblage of bridgmanite, Ca-perovskite,corundum, stishovite, and calcium ferrite-type aluminous phase through the decomposition of garnet and CAS phase at around 700 km depth. Anorthosite has a higher density than PREM and pyrolite in the upper mantle, while its density becomes comparable or lower under lower mantle conditions. Our results suggest that ancient anorthosite crust subducted down to the deep mantle was likely to have accumulated at660-720 km in depth without coming back to the Earth's surface. Some portions of the anorthosite crust might have circulated continuously in the Earth's deep interior by mantle convection and potentially subducted to the bottom of the lower mantle when carried within layers of dense basaltic rocks.

High-pressure phase transformation of carbonate malachite Cu_(2)(CO_(3))(OH)_(2)driven by[CuO_(6)]regularization and[CO_(3)]rotation

High-pressure synchrotron X-ray diffraction and infrared absorption spectroscopy have been employed to study the crystal chemistry and phase transitions in an[OH]-bearing carbonate,malachite Cu2(CO_(3))(OH)_(2),to determine the effect of[OH]on the stability of carbonate.We found that the crystal structure of malachite is stabilized by a high degree of[CuO_(6)]-octahedron distortion,as is manifested by large variations in Cu–O bond lengths resulting from oxygen atoms that connect to hydrogen at crystallographically different sites.External pressure offsets the effect of hydrogen bond,promotes[CuO_(6)]compression and regularization and accordingly[CO_(3)]rotation.Rotation of[CO_(3)]-triangles,in turn,assists in a conversion in the crystal orientation of the[CuO_(6)]structural unit.During compression to above~6 GPa,malachite begins to turn into the rosasite lattice,accompanied with a jump in density of 3.3%.Rosasite is characterized with a hardened lattice and preserves to the maximum pressure(18.2 GPa)of the present study.Phase transformation mechanism of malachite to rosasite is different from that of carbonates,with the latter being driven by an almost uniform compression of[MO_(6)]-octahedron(M=Ca,Cd,Mn,Fe,Zn,Mg,etc.)and rotation/translation of[CO_(3)]-triangle under pressure.

Influence of introducing Zr,Ti,Nb and Ce elements on externally solidified crystals and mechanical properties of high-pressure die-casting Al–Si alloy

High pressure die casting(HPDC)AlSi10Mn Mg alloy castings are widely used in the automobile industry.Mg can optimize the mechanical properties of castings through heat treatment,while the release of thermal stress arouses the deformation of large integrated die-castings.Herein,the development of non-heat treatment Al alloys is becoming the hot topic.In addition,HPDC contains externally solidified crystals(ESCs),which are detrimental to the mechanical properties of castings.To achieve high strength and toughness of non-heat treatment die-casting Al-Si alloy,we used AlSi9Mn alloy as matrix with the introduction of Zr,Ti,Nb,and Ce.Their influences on ESCs and mechanical properties were systematically investigated through three-dimensional reconstruction and thermodynamic simulation.Our results reveal that the addition of Ti increased ESCs'size and porosity,while the introduction of Nb refined ESCs and decreased porosity.Meanwhile,large-sized Al_3(Zr,Ti)phases formed and degraded the mechanical properties.Subsequent introduction of Ce resulted in the poisoning effect and reduced mechanical properties.

Recension of boron nitride phase diagram based on high-pressure and high-temperature experiments

Cubic boron nitride and hexagonal boron nitride are the two predominant crystalline structures of boron nitride.They can interconvert under varying pressure and temperature conditions.However,this transformation requires overcoming significant potential barriers in dynamics,which poses great difficulty in determining the c-BN/h-BN phase boundary.This study used high-pressure in situ differential thermal measurements to ascertain the temperature of h-BN/c-BN conversion within the commonly used pressure range(3-6 GPa)for the industrial synthesis of c-BN to constrain the P-T phase boundary of h-BN/c-BN in the pressure-temperature range as much as possible.Based on the analysis of the experimental data,it is determined that the relationship between pressure and temperature conforms to the following equation:P=a+1/bT.Here,P denotes the pressure(GPa)and T is the temperature(K).The coefficients are a=-3.8±0.8 GPa and b=229.8±17.1 GPa/K.These findings call into question existing high-pressure and high-temperature phase diagrams of boron nitride,which seem to overstate the phase boundary temperature between c-BN and h-BN.The BN phase diagram obtained from this study can provide critical temperature and pressure condition guidance for the industrial synthesis of c-BN,thus optimizing synthesis efficiency and product performance.

Effects of high-pressure heat treatment on the solid-state phase transformation and microstructures of Cu_(61.13)Zn_(33.94)Al_(4.93) alloys

The phase transformation activation energy of the Cu61.13Zn33.94A14.93 alloys, which were treated at 4 GPa and 700 ℃ for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at various heating and cooling rates. Then, the effects of high-pressure heat treatments on the solid-state phase transformation and the microstructures of Cu61.13Zn33.94A14.93 alloys were investigated. The results show that high-pressure heat treatments can refine the grains and can change the preferred orientation from （111） to （200） of α phase. Compared with the as-cast alloy, the sample with high-pressure heat treatment has finer grains, lower β＇→β and/β→β＇ transformation temperature and activation energy. Furthermore, we found that high cooling rate favours the formation of fine needle-like α phase in the range of 5-20℃/min.

Laves phase hydrogen storage alloys for super-high-pressure metal hydride hydrogen compressors

Ti-Cr- and Ti-Mn-based alloys were prepared to be low- and high-pressure stage metals for a double-stage super-high-pressure metal hydride hydrogen compressor. Their crystallographic characteristics and hydrogen storage properties were investigated. The alloy pair Ti0.9Zr0.1Mn1.4- Cr0.35V0.2Fe0.05/TiCr1.55Mn0.2Fe0.2 was optimized based on the comprehensive performance of the studied alloys. The product hydrogen with a pressure of 100 MPa could be produced from 4 MPa feed gas when hot oil was used as a heat reservoir.

Nano-scale Reinforcements and Properties of Al-Si-Cu Alloy Processed by High-Pressure Torsion

To improve the comprehensive mechanical properties of Al-Si-Cu alloy,it was treated by a high-pressure torsion process,and the effect of the deformation degree on the microstructure and properties of the Al-Si-Cu alloy was studied.The results show that the reinforcements(β-Si andθ-CuAl_(2)phases)of the Al-Si-Cu alloy are dispersed in theα-Al matrix phase with finer phase size after the treatment.The processed samples exhibit grain sizes in the submicron or even nanometer range,which effectively improves the mechanical properties of the material.The hardness and strength of the deformed alloy are both significantly raised to 268 HV and 390.04 MPa by 10 turns HPT process,and the fracture morphology shows that the material gradually transits from brittle to plastic before and after deformation.The elements interdiffusion at the interface between the phases has also been effectively enhanced.In addition,it is found that the severe plastic deformation at room temperature induces a ternary eutectic reaction,resulting in the formation of ternary Al+Si+CuAl_(2)eutectic.

Experimental and Finite Element Analysis of Corroded High-Pressure Pipeline Repaired by Laminated Composite

Repairs of corroded high-pressure pipelines are essential for fluids transportation under high pressure.One of the methods used in their repairs is the use of layered composites.The composite used must have the necessary strength.Therefore,the experiments and analytical solutions presented in this paper are performed according to the relevant standards and codes,including ASME PCC-2,ASME B31.8S,ASME B31.4,ISO 24817 and ASME B31.G.In addition,the experimental tests are replicated numerically using the finite element method.Setting the strain gauges at different distances from the defect location,can reduce the nonlinear effects,deformation,and fluctuations due to the high pressure.The direct relationship between the depth of an axial defect and the stress concentration is observed at the inner side edges of the defect.Composite reparation reduces the non-linearities related to the sharp variation of the geometry and a more reliable numerical simulation could be performed.

Effects of high-pressure rheo-squeeze casting on the Fe-rich phases and mechanical properties of Al-17Si-(1,1.5)Fe alloys

The effects of high pressure rheo-squeeze casting(HPRC) on the Fe-rich phases(FRPs) and mechanical properties of Al-17 Si-(1,1.5)Fe alloys were investigated. The alloy melts were first treated by ultrasonic vibration(UV) and then formed by high-pressure squeeze casting(HPSC). The FRPs in the as-cast HPSC Al-17 Si-1 Fe alloys only contained a long, needle-shaped β-Al5 Fe Si phase at 0 MPa. In addition to the β-Al5 Fe Si phase, the HPSC Al-17 Si-1.5 Fe alloy also contained the plate-shaped δ-Al4 Fe Si2 phase. A fine, block-shaped δ-Al4 Fe Si2 phase was formed in the Al-17 Si-1 Fe alloy treated by UV. The size of FRPs decreased with increasing pressure. After UV treatment, solidification under pressure led to further refinement of the FRPs. Considering alloy samples of the same composition, the ultimate tensile strength(UTS) of the HPRC samples was higher than that of the HPSC samples, and the UTS increased with increasing pressure. The UTS of the Al-17 Si-1 Fe alloy formed by HPSC exceeded that of the Al-17 Si-1.5 Fe alloy formed in the same manner under the same pressure. Conversely, the UTS of the Al-17 Si-1 Fe alloy formed by HPRC decreased to a value lower than that of the Al-17 Si-1.5 Fe alloy formed in the same manner.

High-pressure investigations on the isostructural phase transition and metallization in realgar with diamond anvil cells

The high-pressure structural,vibrational and electrical properties for realgar were investigated by in-situ Raman scattering and electrical conductivity experiments combined with first-principle calculations up to~30.8 GPa.It was verified that realgar underwent an isostructural phase transition at~6.3 GPa and a metallization at a higher pressure of~23.5 GPa.The isostructural phase transition was well evidenced by the obvious variations of Raman peaks,electrical conductivity,crystal parameters and the As–S bond length.The phase transition of metallization was in closely associated with the closure of bandgap rather than caused by the structural phase transition.And furthermore,the metallic realgar exhibited a relatively low compressibility with the unit cell volume V_(0)=718.1.4Å^(3)and bulk modulus B_(0)=36.1 GPa.

High-pressure new phases of V–N compounds

The high-pressure diagram of V–N compounds is enriched by proposed seven new stable high-pressure phases.The P-1-VN_4with the armchair N-rich structure may be quenched to ambient conditions.The formed N–N covalent bond plays an important role for the structural stability of N-chain.The charge transfer results in a V–N ionic bond interaction,which further improves the stability of N-chain structure.The P-1-VN_4,P4mnc-VN_8,and Immm-VN_(10)with the outstanding detonation properties have potential application in explosive field.

High-pressure phases of Weyl semimetals NbP, NbAs, TaP,and TaAs

In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family （NbP, NbAs, TaP, and TaAs）. Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I41md→Pδm2→}P21/c→Pm3m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase Pδm2-NbAs, there are coexisting Weyl points and triple degenerate points, similar to those found in high-pressure Pδm2-TaAs.

High-pressure-induced phase transition in cinchomeronic acid polycrystalline form-I

Diamond anvil cells combined with Raman spectroscopy and angle-dispersive x-ray diffraction(ADXRD) were used to investigate the compression behavior of cinchomeronic acid(C_7H_5NO_4, CA), a hydrogen-bonded polymorphs. The compression of form-I at approximately 6.5 GPa caused an irreversible phase transition that produced the new polymorph form-III. Lattice and internal modes in the Raman spectra were analyzed to determine the modifications in the local environment of CA form-I molecules. The form-III was indexed and refined to a low-symmetry triclinic structure with space group P1. The mechanism for the phase transition involved the reconstructions in the hydrogen-bonded networks in CA form-I.

Pharmacological intervention for chronic phase of spinal cord injury

Spinal cord injury is an intractable traumatic injury. The most common hurdles faced during spinal cord injury are failure of axonal regrowth and reconnection to target sites. These also tend to be the most challenging issues in spinal cord injury. As spinal cord injury progresses to the chronic phase, lost motor and sensory functions are not recovered. Several reasons may be attributed to the failure of recovery from chronic spinal cord injury. These include factors that inhibit axonal growth such as activated astrocytes, chondroitin sulfate proteoglycan, myelin-associated proteins, inflammatory microglia, and fibroblasts that accumulate at lesion sites. Skeletal muscle atrophy due to denervation is another chronic and detrimental spinal cord injury–specific condition. Although several intervention strategies based on multiple outlooks have been attempted for treating spinal cord injury, few approaches have been successful. To treat chronic spinal cord injury, neural cells or tissue substitutes may need to be supplied in the cavity area to enable possible axonal growth. Additionally, stimulating axonal growth activity by extrinsic factors is extremely important and essential for maintaining the remaining host neurons and transplanted neurons. This review focuses on pharmacotherapeutic approaches using small compounds and proteins to enable axonal growth in chronic spinal cord injury. This review presents some of these candidates that have shown promising outcomes in basic research(in vivo animal studies) and clinical trials: AA-NgR(310)ecto-Fc(AXER-204), fasudil, phosphatase and tensin homolog protein antagonist peptide 4, chondroitinase ABC, intracellular sigma peptide,(-)-epigallocatechin gallate, matrine, acteoside, pyrvate kinase M2, diosgenin, granulocyte-colony stimulating factor, and fampridine-sustained release. Although the current situation suggests that drug-based therapies to recover function in chronic spinal cord injury are limited, potential candidates have been identified through basic research, and these candidates may be subjects of clinical studies in the future. Moreover, cocktail therapy comprising drugs with varied underlying mechanisms may be effective in treating the refractory status of chronic spinal cord injury.

Hard nanocrystalline gold materials prepared via high-pressure phase transformation

As one of the important materials,nanocrystalline Au(n-Au)has gained numerous interests in recent decades owing to its unique properties and promising applications.However,most of the current n-Au thin films are supported on substrates,limiting the study on their mechanical properties and applications.Therefore,it is urgently desired to develop a new strategy to prepare nAu materials with superior mechanical strength and hardness.Here,a hard n-Au material with an average grain size of~40 nm is prepared by cold-forging of the unique Au nanoribbons(NRBs)with unconventional 4H phase under high pressure.Systematic characterizations reveal the phase transformation from 4H to face-centered cubic(fcc)phase during the cold compression.Impressively,the compressive yield strength and Vickers hardness(HV)of the prepared n-Au material reach~140.2 MPa and~1.0 GPa,which are 4.2 and 2.2 times of the microcrystalline Au foil,respectively.This work demonstrates that the combination of high-pressure cold-forging and the in-situ 4H-to-fcc phase transformation can effectively inhibit the grain growth in the obtained n-Au materials,leading to the formation of novel hard n-Au materials.Our strategy opens up a new avenue for the preparation of nanocrystalline metals with superior mechanical property.

Low‑Temperature Oxidation Induced Phase Evolution with Gradient Magnetic Heterointerfaces for Superior Electromagnetic Wave Absorption

Gradient magnetic heterointerfaces have injected infinite vitality in optimizing impedance matching,adjusting dielectric/magnetic resonance and promoting electromagnetic(EM)wave absorption,but still exist a significant challenging in regulating local phase evolution.Herein,accordion-shaped Co/Co_(3)O_(4)@N-doped carbon nanosheets(Co/Co_(3)O_(4)@NC)with gradient magnetic heterointerfaces have been fabricated via the cooperative high-temperature carbonization and lowtemperature oxidation process.The results indicate that the surface epitaxial growth of crystal Co_(3)O_(4) domains on local Co nanoparticles realizes the adjustment of magnetic-heteroatomic components,which are beneficial for optimizing impedance matching and interfacial polarization.Moreover,gradient magnetic heterointerfaces simultaneously realize magnetic coupling,and long-range magnetic diffraction.Specifically,the synthesized Co/Co_(3)O_(4)@NC absorbents display the strong electromagnetic wave attenuation capability of−53.5 dB at a thickness of 3.0 mm with an effective absorption bandwidth of 5.36 GHz,both are superior to those of single magnetic domains embedded in carbon matrix.This design concept provides us an inspiration in optimizing interfacial polarization,regulating magnetic coupling and promoting electromagnetic wave absorption.

Cubic anvil cell apparatus for high-pressure and low-temperature physical property measurements

We will build a cubic anvil cell （CAC） apparatus for high-pressure and low-temperature physical property measurements in the synergic extreme condition user facility （SECUF）. In this article, we first introduce the operating principle, the development history, and the current status of the CAC apparatus, and subsequently describe the design plan and technical targets for the CAC in SECUF. We will demonstrate the unique advantages of CAC, i.e., excellent pressure homogeneity and large hydrostatic pressure capacity, by summarizing our recent research progresses using CAC. Finally, we conclude by providing some perspectives on the applications of CAC in the related research fields.