High-pressure structural properties of tetramethylsilane

High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases： the phase with space groups of P2_1/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P2_1/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure.

Structural and Transport Properties of the Weyl Semimetal NbAs at High Pressure

We perform a series of high-pressure synchrotron x-ray diffraction （XRD） and resistance measurements on the Weyl semimetal NbAs. The crystal structure remains stable up to 26 GPa according to the powder XRD data. The resistance of NbAs single crystal increases monotonically with pressure at low temperature. Up to 20 GPa, no superconducting transition is observed down to 0.3 K. These results show that the Weyl semimetal phase is robust in NbAs, and applying pressure may not be a good way to obtain a topological superconductor from Weyl semimetal NbAs.

First-principles calculations of structural,elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure

To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate the structural,elastic,and electronic properties of this alloy at different pressures.The results show that the calculated equilibrium lattice parameters are consistent with the experimental results,and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy differenceΔE and elastic constants increase with increasing pressure.The(TaNb)0.67(HfZrTi)0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa.At high pressure,the bulk modulus B shows larger values than the shear modulus G,and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa.Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure,which results in a decrease in the total density of states and a wider electron energy level.This factor is favorable for zero resistance.

Structural stability and electrical properties of AlB_2-type MnB_2 under high pressure

The structural stability and electrical properties of AlB2-type MnB2 were studied based on high pressure angledispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell(DAC) and first-principles calculations under high pressure. The x-ray diffraction results show that the structure of AlB2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9±3.7 GPa with a fixed pressure derivative of 4, which indicates that AlB2-type MnB2 is a hard and incompressible material. The electrical resistance undergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.

First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase

The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.

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.

Ab initio studies on ammonium iodine under high pressure

Ammonium iodine(NH4I)as an important member of hydrogen-rich compounds has attracted a great deal of attention owing to its interesting structural changes triggered by the relative orientations of adjacent ammonium ions.Previous studies of ammonium iodide have remained in the low pressure range experimentally,which we first extended to so high pressure(250 GPa).We have investigated the structures of ammonium iodine under high pressure through ab initio evolutionary algorithm and total energy calculations based on density functional theory.The static enthalpy calculations show that phase V is stable until 85 GPa where a new phase Ibam is identified.Calculations of phonon spectra show that the Ibam phase is stable between 85 GPa and 101 GPa and the Cm phase is stable up to 130 GPa.In addition,ammonium iodine dissociates into NH3,H2,and I2 at 74 GPa.Subsequently,we analyzed phonon spectra and electronic band structures,finding that phonon softening is not the reason of dissociation and NH4I is always a semiconductor within the pressure range.

Structure and magnetic properties of YCo5 compound at high pressures

The crystal structure and magnetic properties of YCo5 compound have been studied by neutron diffraction,in the pressure range 0≤p≤7.2 GPa.The cobalt moments decrease with pressure,parallelly with anisotropic changes of lattice parameters.The experimental data are analyzed together with results from the combined Density Functional and Dynamical Mean-Field Theory.A rather good agreement between the experimentally determined and calculated values of cobalt moments is shown.Our scenario for the behavior of YCo5 under pressure,is the combined action of the Lifshitz transition with a strong local electron-electron interaction.

The impact of high hydrostatic pressure treatment time on the structure,gelatinization and thermal properties and in vitro digestibility of oat starch

As a non-thermal processing technology,high hydrostatic pressure(HHP)can be used for starch modification without affecting the quality and flavour constituents.The effect of HHP on starch is closely related to the treatment time of HHP.In this paper,we investigated the impacts of HHP treatment time(0,5,10,15,20,25,30 min)on the microstructure,gelatinization and thermal properties as well as in vitro digestibility of oat starch by scanning electron microscopy,X-ray diffraction,Fourier transform infrared spectroscopy,13C NMR and differential scanning calorimeter.Results showed that 5-min HHP treatment led to deformation and decreases in short-range ordered and doublehelix structures of oat starch granules,and further extending the treatment time to 15 min or above caused the formation of a gelatinous connection zone,increase of particle size,disintegration of short-range ordered and double-helix structures,and crystal structure change from A type to V type,indicating gelatinization occurred.Longer treatment time also resulted in the reduction in both the viscosity and the stability of oat starch.These indicated that HHP treatment time greatly influenced the microstructure of oat starch,and the oat starch experienced crystalline destruction(5 min),crystalline disintegration(15 min)and gelatinization(>15 min)during HHP treatment.Results of in vitro digestibility showed that the rapidly digestible starch(RDS)content declined first after treatment for 5 to 10 min then rose with the time extending from 15 to 30 min,indicating that longer pressure treatment time was unfavourable to the health benefits of oat starch for humans with diabetes and cardiovascular disease.Therefore,the 500-MPa treatment time for oat starch is recommended not more than 15 min.This study provides theoretical guidance for the application of HHP technology in starch modification and development of health foods.

First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

The electronic and the optical properties of the cubic zinc-blende （ZB） BeS under high pressure have been investigated by using ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation （GGA） for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with （F → X） transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears moztly in the ultra-violet region and the curve of refractive index shift toward high energies （blue shift） with pressure increasing.

High-pressure structure and elastic properties of tantalum single crystal:First principles investigation

Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the highpressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellent/y consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and polycrystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data.

Crystal structures and decomposing of B–P compounds under pressure

We have systematically studied the structures, electronic properties, and lattice dynamics of B–P compounds at high pressures. BP and B_6 P are found to be thermodynamically stable below 100 GPa, and other stoichiometries are decomposable under pressure. The predicted structures of F-43 m BP and R-3 m B_6 P are in good agreement with the experimental results by comparing the powder diffraction file(PDF) standard cards with our simulated x-ray diffractions. The bonding properties of BP and B_6 P have also been analyzed by electronic localization functions, charge density difference, and Bader charge analysis. Our results show that BP and B_6 P decompose into B and P under high pressure, which is proven to be dominated by the volumes of them. Furthermore, the infrared and Raman spectra of F-43 m and R-3 m are investigated at selected pressures and will provide useful information for future experimental studies about B–P compounds.

Pressure-induced stable structures and physical properties of Sr–Ge system

We have systematically investigated the structures of Sr-Ge system under pressures up to 200 GPa and found six stable stoichiometric structures,they being Sr_(3)Ge,Sr_(2)Ge,SrGe,SrGe_(2),SrGe_(3),and SrGe_(4).We demonstrate the interesting structure evolution behaviors in Sr-Ge system with the increase of germanium content,Ge atoms arranging into isolated anions in Sr_(3)Ge,chains in Sr_(2) Ge,square units in SrGe,trigonal units and hexahedrons in SrGe_(2),cages in SrGe_(3),hexagons and Geg rings in SrGe_(4).The structural diversity produces various manifestations of electronic structures,which is of benefit to electrical transportation.Among them,these novel phases with metallic structures show superconductivity(maximum T_(c)~8.94 K for Pmmn Sr_(3)Ge).Notably,the n-type semiconducting Pnma SrGe_(2) structure exhibits high Seebeck coefficient and excellent electrical conductivity along the y direction,leading to a high ZT value up to 1.55 at 500 K,which can be potential candidates as high-performance thermoelectrics.Our results will enable the development of fundamental science in condensed matter physics and potential applications in novel electronics or thermoelectric materials.

Changes in structure and functional properties of whey proteins induced by high hydrostatic pressure:A review

High hydrostatic pressure(HHP)is an alternative technology to heat processing for food product modifications.It does not cause environmental pollution and eliminates the use of chemical additives in food products.This review covers the research conducted to understand the effect of HHP on structure and functional properties of whey proteins.In this paper,the mechanism underlying pressure-induced changes inβ-lactoglobulin andα-lactabumin is also discussed and how they related to functional properties such as hydrophobicity,foam stability,and flavor-binding capacity.

Solid-liquid state pressure bonding of Si_3N_4 ceramics with aluminum based alloys and its mechanism

Solid liquid state pressure bonding of Si 3N 4 ceramics with aluminum based alloys, which contain a small amount of intermetallic compounds Al 3Ti or Al 3Zr, was investigated. With this new method, the heat resistant properties of the bonding zone metal are improved, and the joints’ strengths at high temperature is increased. The joints’ shear strength at room temperature and at 600 ℃ reach 126～133 MPa and 32～34 MPa, respectively, with suitable bonding pressure. The reaction between aluminum and Si 3N 4 ceramics, which produces Al Si N O type compounds is the dominant interfacial reaction, while the reactions between the second active element Ti or Zr in the aluminum based alloys and Si 3N 4 ceramics also occur to some extend. [

Pressure-induced isostructural phase transition in Bi_2Sr_2CaCu_2O_(8+δ)

The high-pressure structures of an underdoped cuprate superconductor Bi2Sr2CaCu2Os＋ have been studied by synchrotron X-ray diffraction at pressures up to 36.5 GPa. We find that this superconductor retains its orthogonal structure with the space group Amaa in the pressure range studied. Upon compression, both the a and b axes first shrink monotonicall up to 17.4 GPa from their ambient pressure values and keep these behaviors with positive compressibilities up to 36.5 GPa after experiencing expansion with negative compressibilities in the pressure regime between 17.4 and 23.7 GPa. However, the c axis decreases continuously with increasing pressure with a slow change at about 23.7 GPa. The results indicate an isostructural phase transition starting at 17.4 GPa and a structural collapse at around 23.7 GPa.

Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine

In order to search for high energy density materials,various 4,8-dihydrodifurazano[3,4-b,e]pyrazine based energetic materials were designed.Density functional theory was employed to investigate the relationships between the structures and properties.The calculated results indicated that the properties of these designed compounds were influenced by the energetic groups and heterocyclic substituents.The-N3 energetic group was found to be the most effective substituent to improve the heats of formation of the designed compounds while the tetrazole ring/-C(NO_(2))_(3) group contributed much to the values of detonation properties.The analysis of bond orders and bond dissociation energies showed that the addition of-NHNH2,-NHNO_(2),-CH(NO_(2))_(3) and-C(NO_(2))_(3) groups would decrease the bond dissociation energies remarkably.Compounds A8,B8,C8,D8,E8,and F8 were finally screened as the potential candidates for high energy density materials since these compounds possess excellent detonation properties and acceptable thermal stabilities.Additionally,the electronic structures of the screened compounds were calculated.

高压下NbMoTaWV难熔高熵合金结构和力学性能的第一性原理研究

NbMoTaWV难熔高熵合金具有优异的耐高温性能,但超高压力对合金结构和力学性能的影响还不得而知。本工作采用基于密度泛函理论的第一性原理计算方法,在0~200 GPa的压力范围内研究了NbMoTaWV难熔高熵合金的电子结构特征,分析了压力对合金形成焓、熔点等热力学性质,以及密度、韧性、硬度、屈服强度和弹性各向同性等力学性质的影响规律,阐明了高压下高熵合金稳定性增强的微观机理。结果表明:在0~200 GPa的压力范围内合金均表现为金属性。随着压力的增大,合金中电子离域性增强,原子间相互作用力增大,相邻原子的成键能力和成键强度提高,合金稳定性增强。0~100 GPa是该合金实验研究理想的压力区间,其中,50~75 GPa压力范围内合金明显呈弹性各向同性,工况下微裂纹产生倾向低。75~100 GPa压力范围内合金硬度和屈服强度高,75 GPa下分别达到11.58 GPa和3.86 GPa,此压力区间内合金具有较出色的综合力学性能。

酶解-动态高压微射流制备纳米淀粉及对其结构性质的影响

为探究蜡质玉米淀粉(WMS)经普鲁兰酶协同动态超高压微射流技术(P-DHPM)制备纳米淀粉后对其结构及性质的变化规律,本文探讨了处理前后淀粉微观结构、结晶结构、分子结构、粒径、分子量及热性能的变化趋势。结果表明,随着酶解时间的增加,淀粉圆球形颗粒变碎片状、结晶结构逐渐消失、淀粉短程有序性增加、分子量显著(P<0.05)减小;同时,淀粉糊化峰值温度由71.23℃降低至55.81℃,糊化焓值(ΔH)显著(P<0.05)减小至4.68 J/g;酶解淀粉进一步经微射流处理后,粒径降低至纳米级,淀粉颗粒变成更加无规则的小碎片,糊化峰值温度(T_p)降低至55.37℃,糊化焓值(ΔH)增大至14.13 J/g。通过酶解-微射流技术处理WMS淀粉,可制备得到粒径可控且具有短程有序的纳米尺寸淀粉颗粒,提供了一种环境友好、操作简单的制备方法,同时为继续探讨其在淀粉纳米乳液及淀粉基活性包装材料中的应用奠定基础。

超高压处理对“和尚头”小麦淀粉结构和特性的影响

该文以西北特产的旱地“和尚头”小麦粉为材料,采用超高压处理对小麦淀粉进行改性,并研究改性淀粉的结构和特性。实验结果表明,与原淀粉相比,100~400 MPa处理下,小颗粒淀粉所占的比重增加(P<0.05),随着处理压力的增加,淀粉颗粒膨胀和聚集,粒径变大;400 MPa处理下的溶解度和膨胀度分别比原淀粉降低了27.32%和8.84%;100 MPa压力处理后,淀粉的T_(O)、T_(P)、T_(C)及ΔH均显著下降(P<0.05),处理压力达到400 MPa以上,检测不到热力学相关数据,表明此条件下小麦淀粉可能完全凝胶化。综上,压力超过400 MPa时,改性淀粉的结构和特性变化显著。