First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure

Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 phase.In this study,we systematically investigate the magnetism,structural phase transition,and electronic properties of MTO under high pressure through first-principles calculations.Both R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero temperature.The R3 phase transforms to the P2_(1)/n phase at 7.5 8 GPa,accompanied by a considerable volume collapse of about 6.47%.Employing the accurate method that combines DFT+U/and GW,the calculated band gap of R3 phase at zero pressure is very close to the experimental values,while that of the P2_(1)/n phase is significantly overestimated.The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P2_(1)/n phase instead of the Kubelka-Munk plot for the direct band gap.Furthermore,our study reveals that the transition from the R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.

Depolarization and Electrical Response of Porous PZT 95/5 Ferroelectric Ceramics under Shock Wave Compression

The release of bound charges by shock wave loading of poled lead zirconate titanate （PZT 95/5） ferroelectric ceramics can result in a high-power electrical energy output. In this study, a theoretical formulation describing the depolarization and electrical response of porous PZT 95/5 ceramics in the normal mode to shock wave compression loading perpendicular to the polarization direction is developed. The depoling process in porous poled PZT 95/5 ceramics is analyzed by using a parallel circuit consisting of a current source, capacitance, conductance and a circuit load. This modeling takes the effects of porosity on wave velocity and remanent polarization and dielectric constant into account, and the effects of variations in dielectric constant and conductivity in the shocked region are assessed. The output current characteristics of porous PZT 95/5 ceramics under short-circuit and resistive load conditions are analyzed and compared with the experiment, with the results showing that theoretical predictions taking into consideration the porosity of ferroelectric ceramics are in close agreement with the experimentally measured electrical response of porous PZT 95/5 under shock wave compression loading.

Characteristics of the Seismic Waves from a New Active Source Based on Methane Gaseous Detonation

Active seismic sources are critical for obtaining high resolution images of the subsurface.For active imaging in urban areas,environment friendly and green seismic sources are required.In present work,we introduce a new type of green active source based on the gaseous detonation of methane and oxygen.When fired in a closed container,the chemical reaction,i.e.gaseous detonation,will produce high pressure air over 150 MPa.Seismic waves are produced when high pressure air is quickly released to impact the surroundings.The first field experiment of this active source was carried out in December,2017 in Jingdezhen,Jiangxi Province,where a series of active sources were excited to explore their potential in mine exploration.In current work,we analyzed the seismic waves recorded by near-field accelerators and a dense short-period seismic array and compared them with those from a mobile airgun source,another kind of active source by releasing high pressure air into water.The results demonstrate that it can be used for high resolution near surface imaging.Firstly,the gaseous detonation productions are harmless CO2 and water,making it a green explosive source.Secondly,the dominant seismic frequencies are 10-80 Hz and a single shot can be recorded up to 15 km,making it suitable for local structure investigations.Thirdly,it can be excited in vertical wells,similar to traditional powder explosive sources.It can also act as an additional on-land active source to airgun sources,which requires a suitable water body as intermediate media to generate repeating signals.Moreover,the short duration and high frequency signature of the source signals make it safe with no damage to nearby buildings.These make it convenient to excite in urban areas.As a new explosive source,the excitation equipment and conditions,such as gas ratio,sink depth and air-releasing directions,need further investigation to improve seismic wave generation efficiency.

Computational Analysis of the Metal Free-Surface Instability, Fragmentation, and Ejecta under Shock

We conducted numerical simulations of the related processes of interface instability, tensile fragmentation, and jetting resulting from four kinds of typical macro defect perturbations (chevron, sine wave, rectangle, and square) on a Cu free surface under a reflected shock wave when Cu impacts a solid wall at a speed of 2.5 km/s and found that, for the chevron and sine wave cases, the ejecta velocities of the head are 6.28 and 5.88 km/s, respectively. Some parts of the inner material are in a tensile state without any fragmentation, which is observed only in the main body of the material owing to the tension effect. Furthermore, for the other two initial perturbations (rectangle and square), the highest ejecta velocities may even reach 9.14 and 9.59 km/s, respectively. Fragmentation caused by multilayer spallation can be observed on a large scale in the Cu main body, and there are granules in the front area of the ejecta but the degree to which fragmentation occurs is much less in the Cu main body and there is a notable high-speed, low-density granule area in the ejecta head. Finally, we present a detailed analysis of the spatial distribution of the granules, ejecta mass, pressure, temperature, and grid convergence.

Experimental and numerical study on the growth and collapse of a bubble in a narrow tube

The growth, expansion and collapse of a bubble in a narrow tube are studied using both experiments and numerical simulations. In experiment, the bubble is generated by an electric spark in a water tank and recorded by a highspeed camera system. In numerical simulation, the evolution of the bubble is solved by adopting axisymmetric boundary integral equation, considering the surface tension effect. The results of experiments and numerical simulations are compared and good agreements are achieved. Both of them show that a counter-jet forms and penetrates the bubble at the end of the collapse stage, before a ring type bubble forms. Under the attraction of the tube wall due to Bjerknes force, a ring jet is generated, pointing towards the tube. On the basis of this, some physical quantities like the pressure on the tube wall and kinetic energy are calculated in a case study. The effects of tube diameters and tube lengths on the bubble＇s behaviors are also investigated.

Phase transition, elastic and electronic properties of topological insulator Sb_2Te_3 under pressure: First principle study

The phase transition, elastic and electronic properties of three phases（phase Ⅰ,Ⅱ, and Ⅲ） of Sb_2Te_3 are investigated by using the generalized gradient approximation（GGA） with the PBESOL exchange–correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus,Young＇s modulus, Poisson＇s ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4 GPa（Ⅰ→Ⅱ） and 14.1 GPa（Ⅱ→Ⅲ）, which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. Phases Ⅰ and Ⅲ are brittle, while phaseⅡ is ductile. Of the three phases, phaseⅡ has the most serious degree of elastic anisotropy and phase Ⅲ has the slightest one.Finally, we investigate the partial densities of states（PDOSs） of three phases and find that the three phases possess some covalent features.

Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Using dispersion corrected density functional theory,we systematically examined the pressure effect on crystal structure,cell volume,and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene(TATB)to understand its extraordinary chemical stability.Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure.Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated.The observed strong coupling between NH_2 groups and NO_(2) groups with increasing pressure,which is considered to have a tendency of energy transfer with these vibrational modes,was analyzed.The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH_(2) groups.Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.

Effect of grain size and arrangement on dynamic damage evolution of ductile metal

Plate-impact experiments have been carried out to examine the effect of grain size and grain arrangement on the damage evolution of ultrapure aluminum. Two groups of samples, ＂cross-cut＂ and ＂longitudinal-cut,＂ are obtained from the rolled aluminum rod along different directions. The peak compressive stress is approximately 1.25 GPa–1.61 GPa, which can cause incipient spall damage that is correlated to the material microstructure. The metallographic analyses of all recovered samples show that nearly all damage nucleates at the grain boundaries, especially those with larger curvature. Moreover, under lower shock stress, the spall strength of the ＂longitudinal-cut＂ sample is smaller than that of the ＂crosscut＂ sample, because the different grain sizes and arrangement of the two samples cause different nucleation, growth, and coalescence processes. In this study, the difference in the damage distribution between ＂longitudinal-cut＂ and ＂cross-cut＂ samples and the causes for this difference under lower shock-loading conditions are also analyzed by both qualitative and semi-quantitative methods. It is very important for these conclusions to establish a reasonable and perfect equation of damage evolution for ductile metals.

Numerical simulation of trajectory and deformation of bubble in tip vortex

According to the behaviors of a bubble in the ship wake flow, the numericai simulation is divided into two stages, quasi-spherical motion and non-spherical motion, based on whether the bubble is captured by the vortex or not. The one-way coupled particle tracking method （PTM） and the boundary element method （BEM） are adopted to simulate these two stages, respectively. Meanwhile, the initial condition of the second stage is taken as the output of the first one, and the entire simulation is connected and completed. Based on the numerical results and the published experimental data, the cavitation inception is studied, and the wake bubble is tracked. Besides, the split of the bubble captured by the vortex and the following sub-bubbles are simulated, including motion, deformation, and collapse. The results provide some insights into the control on wake bubbles and optimization of the wake flow.

Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X=S, Se,Te)

Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds： ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory （DFT）. Using the generalized gradient approximation （GGA） for exchange and correlation in the scheme of Perdew-Wang 1991 （P Wgl ）, the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures Pt are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy （F）, enthedpy （H）, entropy （S）, and the heat capacity （Cv ） are also successfully obtained.

The structure and elasticity of phase B silicates under high pressure by first principles simulation

The structures and elasticities of phase B silicates with different water and iron（Fe） content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pressure.The lattice constants a and b decrease with increasing water content.On the contrary,c increases with increasing water content.On the other hand,the b and c decrease with increasing Fe content while a increases with increasing Fe content.The decrease of M（metal）–O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range.The density,bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content.The compressional wave velocity（Vp） and shear wave velocity（Vs） of phase B decrease with increasing water and Fe content.The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.

Shock-induced migration of asymmetry tilt grain boundary in iron bicrystal: A case study of Σ3 [110]

Many of our previous studies have discussed the shock response of symmetrical grain boundaries in iron bicrystals.In this paper, the molecular dynamics simulation of an iron bicrystal containing Σ3 [110] asymmetry tilt grain boundary(ATGB) under shock-loading is performed. We find that the shock response of asymmetric grain boundaries is quite different from that of symmetric grain boundaries. Especially, our simulation proves that shock can induce migration of asymmetric grain boundary in iron. We also find that the shape and local structure of grain boundary(GB) would not be changed during shock-induced migration of Σ3 [110] ATGB, while the phase transformation near the GB could affect migration of GB. The most important discovery is that the shock-induced shear stress difference between two sides of GB is the key factor leading to GB migration. Our simulation involves a variety of piston velocities, and the migration of GB seems to be less sensitive to the piston velocity. Finally, the kinetics of GB migration at lattice level is discussed. Our work firstly reports the simulation of shock-induced grain boundary migration in iron. It is of great significance to the theory of GB migration and material engineering.

Tracking coherent low frequency vibrational information of Rh101 in ground and excited electronic states by broadband transient grating spectroscopy

Time-and frequency-resolved broadband transient grating(BB-TG) spectroscopy is used to distinguish between ground-and excite-electronic state vibrational coherence at different wavelengths. Qualitative theoretical analysis using double-sided Feynman diagrams indicates that a superposition of ground and excited state vibrational coherence are contained in the ground state absorption(GSA) and stimulated emission(SE) overlap band, while only the excited state is contained in the excited state absorption(ESA) band. The TG experiment, in which a white light continuum(WLC) is adopted as a probe, is conducted with rhodamine101(Rh101~+) as the target molecule. Fourier analysis of TG dynamics in a positive delay time range at specific wavelengths enables us to distinguish the low-frequency vibrational modes of Rh101 in ground-and excite-electronic states.

Thermodynamic properties of San Carlos olivine at high temperature and high pressure

In this study, the thermal expansion and heat capacity of San Carlos olivine under high temperature and high pressure are reported. Combining accurate sound velocity data under different P–T conditions with density and heat capacity data at ambient pressure, the density,adiabatic bulk modulus, shear modulus, and most importantly, thermal expansion and heat capacity, of San Carlos are extracted to 14 GPa by a numerical procedure using classic thermodynamic relationships. These data are in agreement with published findings. To estimate the temperature gradient in the upper mantle, we also report the fitting equations of thermal expansion and heat capacity of San Carlos olivine as a function of both temperature and pressure to the P–T condition of the 410 km discontinuity,which provide the thermodynamic properties with increasing depth in the Earth's interior.

Structural,elastic,and vibrational properties of phase H:A first-principles simulation

Phase H（MgSiO4H2）, one of the dense hydrous magnesium silicates（DHMSs）, is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A（P0）= 14.7%,A（S0）= 21.2%（P2/m symmetry） and A（P0）= 16.4%, A（S0）= 27.1%（Pm symmetry） at 0 GPa, and increase to A（P30）= 17.9%,A（S30）= 40.0%（P2/m symmetry） and A（P30）= 19.2%, A（S30）= 37.8%（Pm symmetry） at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.

Reshock Response of 2A12 Aluminum Alloy at High Pressures

By means of mounting the specimen on a low-impedance buffer, reshock experiments were carried out on a 2A12 almninum alloy up to shock stresses＇ of 67.6 GPa. Reshock wave profiles from the initial shock stresses of 60.9-67.6 GPa were measured with a velocity interferometer, and it shows that the 2A12 aluminum alloy characterizes as quasi-elastic response during recompression process. The Lagrange longitudinal velocities along the reloading path from initial shock state were obtained from two shots of experiments, while the bulk velocities at corresponding shock stresses were determined via extrapolating from the public reported unloading plastic sound velocities. Combining the reshock and the release experimental results, the yield strength of 2A12 aluminum alloy at shock stress of 60.9 GPa was estimated to be about 1.7GPa.

How far away are accurate equations of state determinations? Some issues on pressure scales and non-hydrostaticity in diamond anvil cells

The equations of state(EOSs)of materials are the cornerstone of condensed matter physics,material science,and geophysics.However,acquiring an accurate EOS in diamond anvil cell(DAC)experiments continues to prove problematic because the current lack of an accurate pressure scale with clarified sources of uncertainty makes it difficult to determine a precise pressure value at high pressure,and nonhydrostaticity affects both the volume and pressure determination.This study will discuss the advantages and drawbacks of various pressure scales,and propose an absolute pressure scale and correction methods for the effects of non-hydrostaticity.At the end of this paper,we analyze the accuracy of the determined EOS in the DAC experiments we can achieve to date.

Scanning the energy dissipation process of energetic materials based on excited state relaxation and vibration–vibration coupling

The energy dissipation mechanism of energetic materials（EMs） is very important for keeping safety. We choose nitrobenzene as a model of EM and employ transient absorption（TA） spectroscopy and time-resolved coherent anti-stokes Raman scattering（CARS） to clarify its energy dissipation mechanism. The TA data confirms that the excited nitrobenzene spends about 16 ps finishing the twist intramolecular charge transfer from benzene to nitro group, and dissipates its energy through the rapid vibration relaxation in the initial excited state. And then the dynamics of vibrational modes（VMs） in the ground state of nitrobenzene, which are located at 682 cm^-1（v1）, 854 cm^-1（v2）, 1006 cm^-1（v3）, and 1023 cm^-1（v4）,is scanned by CARS. It exhibits that the excess energy of nitrobenzene on the ground state would further dissipate through intramolecular vibrational redistribution based on the vibrational cooling of vi and v2 modes, v1 and v4 modes, and v3 and v4 modes. Moreover, the vibration-vibration coupling depends not only on the energy levels of VMs, but also on the spatial position of chemical bonds relative to the VM.

Optical measurements and analytical modeling of magnetic field generated in a dieletric target

Polarization rotation of a probe pulse by the target is observed with the Faraday rotation method in the interaction of an intense laser pulse with a solid target. The rotation of the polarization plane of the probe pulse may result from a combined action of fused silica and diffused electrons. After the irradiation of the main pulse, the rotation angle changed significantly and lasted ~2 ps. These phenomena may imply a persistent magnetic field inside the target. An analytical model is developed to explain the experimental observation. The model indicates that a strong toroidal magnetic field is induced by an energetic electron beam. Meanwhile, an ionization channel is observed in the shadowgraph and extends at the speed of light after the irradiation of the main beam. The formation of this ionization channel is complex, and a simple explanation is given.