高压下钒的结构相变研究

运用密度泛函理论研究了钒(Vanadium)在高压下的结构相变。 通过对体心立方(bcc)结构的钒在不同压强下剪切弹性系数C44的计算, 发现当压强约95 GPa时 C44＜0, 说明体心立方结构的钒在此条件下是不稳定的。 进一步计算分析得到钒在高压下发生了从体心立方到菱面体 (Rhombohedral)的结构相变, 相变压强约70 GPa, 这一结果与最近的实验结果符合。 还首次发现当压强约380 GPa时, 将会发生菱面体到体心立方的结构相变, 这有待实验的验证。We have studied the structure phase transition of Vanadium under high pressures by density function theory. A mechanical instability in the shear elastic constant (C44) has been found for body centred cubic(bcc) Vanadium at about 95 GPa, which indicates the existence of the structural transition. By calculation and analysis, we found that there was a bcc rhombohedral structure transition at the 70 GPa, which is consistent with the experiment data. Our calculations also firstly gave that there was a rhombohedral bcc structure transition at about 380 GPa, which needs to be verified by the experiment.     

CdSe在高压下的电学性质及相变

 利用在金刚石压砧上集成的微电路,原位测量了CdSe多晶粉末在温度为300~450 K、压力达到23 GPa时电阻率随温度和压力的变化关系。实验结果表明：在加压过程中,电阻率在2.6 GPa压力时出现的异常改变,对应着CdSe从纤锌矿向岩盐矿结构的转变,而在6.0、9.8、17.0 GPa等压力处出现的电阻率异常,则是由CdSe中的电子结构的变化所引起的;在卸压过程中,只在约14.0和3.0 GPa压力下观察到了两个电阻率异常点。通过对电阻率随压力变化曲线的模拟,得出了CdSe高压相的带隙随压力的变化关系,据此预测CdSe金属化的压力应在70~100 GPa之间。变温实验结果表明,在实验的温度和压力范围内,CdSe的电阻率均随温度的增加而升高。     

常温高压下石膏在水中溶解及相变现象的研究

 研究常温下200~1 100 MPa压力范围内石膏的Raman光谱,原位观测了随压力升高,石膏在水中的溶解现象,其过程中伴随着石膏的相变。结果表明：压力小于407 MPa时,石膏的形态无明显变化;随着压力的升高,石膏开始溶解,溶解至一定程度,石膏发生了向半水石膏转化的相变;相变完成后,半水石膏继续溶解至消失。石膏这一溶解相变过程表明在地球内部与压力相应的深部区域内,也可能会发生矿物的溶解相变。     

Symmetry Restoring Phase Transitions at High Density in a 4D Nambu-Jona-Lasinio Model with a Single Order Parameter

High density phase transitions in a 4-dimensional Nambu-Jona-Lasinio model containing a single symmetry breaking order parameter coming from the fermion-antifermion condensates are researched and expounded by means of both the gap equation and the effective potential approach. The phase transitions are proven to be second-order at a high temperature T; however at T = 0 they are first- or second-order, depending on whether A/m(0), the ratio of the momentum cutoff A in the fermion-loop integrals to the dynamicalfermion mass m(0) at zero temperature, is less than 3.387 or not. The former condition cannot be satisfied in some models. The discussions further show complete effectiveness of the critical analysis based on the gap equation for second order phase transitions including determination of the condition of their occurrence.     

Symmetry Restoring Phase Transitions at High Density in a 4D Nambu-Jona-Lasinio Model with a Single Order Parameter

High density phase transitions in a 4-dimensional Nambu-dona-Lasinio model containing a single symmetry breaking order parameter coming from the fermion-antifermion condensates are researched and expounded by means of both the gap equation and the effective potential approach. The phase transitions are proven to be second-order at a high temperature T; however at T = 0 they are first- or second-order, depending on whether A/m(0), the ratio of the momentum cutoff A in the fermion-loop integrals to the dynamical fermion mass m(0) at zero temperature, is lessthan 3.387 or not. The former condition cannot be satisfied in some models. The discussions further show complete effectiveness of the critical analysis based on the gap equation for second order phase transitions including determination of the condition of their occurrence.     

Complex solutions under shear and pressure: a rheometer setup for X‐ray scattering experiments

A newly developed high‐pressure rheometer for in situ X‐ray scattering experiments is described. A commercial rheometer was modified in such a way that X‐ray scattering experiments can be performed under different pressures and shear. First experiments were carried out on hyaluronan, a ubiquitous biopolymer that is important for different functions in the body such as articular joint lubrication. The data hint at a decreased electrostatic interaction at higher pressure, presumably due to the increase of the dielectric constant of water by 3% and the decrease of the free volume at 300 bar.     

Critical Analyses of Order Parameter and Phase Transitions at High Density in Gross-Neveu Model

By critical analyses of the order parameter of symmetry breaking, we have researched the phase transitionsat high density in D = 2 and D = 3 Gross-Neveu (GN) model and shown that the gap equation obeyed by the dynamicalfermion mass has the same effectivenesss as the effective potentials for such analyses of all the second order and somespecial first order phase transitions. In the meantime we also further ironed out a theoretical divergence and proventhat in D = 3 GN model a first order phase transition does occur in the case of zero temperature and finite chemicalpotential.     

Refraction and ultra‐small‐angle scattering of X‐rays in a single‐crystal diamond compound refractive lens

In this work a double‐crystal setup is employed to study compound refractive lenses made of single‐crystal diamond. The point spread function of the lens is calculated taking into account the lens transmission, the wavefront aberrations, and the ultra‐small‐angle broadening of the X‐ray beam. It is shown that, similarly to the wavefront aberrations, the ultra‐small‐angle scattering effects can significantly reduce the intensity gain and increase the focal spot size. The suggested approach can be particularly useful for the characterization of refractive X‐ray lenses composed of many tens of unit lenses.     

Critical Analyses of Order Parameter and Phase Transitions at High Density in Gross－Neveu Model

By critical analyses of the order parameter of symmetry breaking, we have researched the phase transitions at high density in D = 2 and D = 3 Gross-Neveu (GN) model and shown that the gap equation obeyed by the dynamical fermion mass has the same effectivenesss as the effective potentials for such analyses of all the second order and some specJal first order phase transitions. In the meantime we also further ironed out a theoretical divergence and proven that in D = 3 GN model a first order phase transition does occur in the case of zero temperature and finite chemical potential.     

Electrical Neutrality and Symmetry Restoring Phase Transitions at High Density in a Two-Flavor Nambu-Jona-Lasinio Model

A general research on chiral symmetry restoring phase transitions at zero temperature and finite chemical potentials under electrical neutrality condition has been conducted in a Nambu-Jona-Lasinio model to describe twoflavor normal quark matter. Depending on whether mo/A, the ratio of dynamical quark mass in vacuum and the 3D momentum cutoff in the loop integrals, is less or greater than 0.413, the phase transition will be of the second or first order. A complete phase diagram of u quark chemical potential versus mo is given. With the electrical neutrality constraint, the region where the second order phase transition happens will be wider than the one without electrical neutrality limitation. The results also show that, for the value of m0/∧ from QCD phenomenology, the phase transition must be of the first order.     

高氧压合成产物La2CuO4+δ的相变研究

 本文采用超高氧压2.3 GPa合成方法，得到超导相含量大于30%的超导化合物La₂CuO_4+δ所采用的压力是目前所见报导中对La₂CuO₄化合物施加的最高氧压。湿化学方法测量给出过量氧含量δ=0.05±0.01，而TGA（氮气中）给出δ=0.143。高氧压合成产物经在空气中、不同温度下加热，然后淬火到室温，结果发现超导体在200~300 ℃的加热处理中存在着一个一级相变。经此相变后，超导体转变成反铁磁半导体。TGA及DSC证实了此相变的存在。该相变前后所联系的氧含量变化恰好为湿化学方法给出的结果，这部分与超导电性存在联系的过量氧，实际上引起了Cu²⁺向Cu^(2+2δ)+的转变。该结果强有力地排除了所谓“超氧化物”引起超导电性的可能性。     

Understanding guest and pressure‐induced porosity through structural transition in flexible interpenetrated MOF by Raman spectroscopy

Interpenetrating metal organic frameworks are interesting functional materials exhibiting exceptional framework properties. Uptake or exclusion of guest molecules can induce sliding in the framework making it porous or non‐porous. To understand this dynamic nature and how framework interaction changes during sliding, metal organic framework (MOF) 508 {Zn(BDC)( 4,4′‐Bipy)_0.5 · DMF(H₂O)_0.5} was selected for study. We have investigated structural transformation in MOF‐508 under variable conditions of temperature, pressure and gas loading using Raman spectroscopy and substantiated it with IR studies and density functional theory (DFT) calculations. Conformational changes in the organic linkers leading to the sliding of the framework result in changes in Raman spectra. These changes in the organic linkers are measured as a function of high pressure and low temperature, suggesting that the dynamism in MOF‐508 framework is driven by ligand conformation change and inter‐linker interactions. The presence of Raman signatures of adsorbed CO₂ and its librational mode at 149 cm⁻¹ suggests cooperative adsorption of CO₂ in the MOF‐508 framework, which is also confirmed from DFT calculations that give a binding energy of 34 kJ/mol. Copyright © 2015 John Wiley & Sons, Ltd.     

Topological Phase Transition and Eigenstates Localization in a Generalized Non‐Hermitian Su–Schrieffer–Heeger Model

The topological properties of a generalized non‐Hermitian Su–Schrieffer–Heeger model are investigated and it is demonstrated that the non‐Hermitian phase transition and the non‐Hermitian skin effect can be induced by intra‐cell asymmetric coupling under open boundary conditions. Through investigating and calculating the non‐Hermitian winding number with generalized Brillouin zone theory, it is found that the present non‐Hermitian system has an exact bulk‐boundary correspondence relationship. Meanwhile, the non‐Hermitian winding number is used to characterize the non‐Hermitian phase transition and determine the phase transition boundary, and it is found that the non‐Hermitian phase transition is not completely induced by the asymmetric coupling strength. By means of the mean inverse participation ratio, the factors that affect the eigenstates localization are shown and it is revealed that large system size or large asymmetric coupling strength can leave the system in the localized state. Additionally, it is found that for the asymmetric coupling strength and the system size, the eigenstates localization is much more sensitive to the asymmetric coupling strength.     

Development of an energy‐domain 57Fe‐Mössbauer spectrometer using synchrotron radiation and its application to ultrahigh‐pressure studies with a diamond anvil cell

An energy‐domain ⁵⁷Fe‐Mössbauer spectrometer using synchrotron radiation (SR) with a diamond anvil cell (DAC) has been developed for ultrahigh‐pressure measurements. The main optical system consists of a single‐line pure nuclear Bragg reflection from an oscillating ⁵⁷FeBO₃ single crystal near the Néel temperature and an X‐ray focusing device. The developed spectrometer can filter the Doppler‐shifted single‐line ⁵⁷Fe‐Mössbauer radiation with a narrow bandwidth of neV order from a broadband SR source. The focused incident X‐rays make it easy to measure a small specimen in the DAC. The present paper introduces the design and performance of the SR ⁵⁷Fe‐Mössbauer spectrometer and its demonstrative applications including the newly discovered result of a pressure‐induced magnetic phase transition of polycrystalline ⁵⁷Fe₃BO₆ and an unknown high‐pressure phase of Gd⁵⁷Fe₂ alloy placed in a DAC under high pressures up to 302 GPa. The achievement of Mössbauer spectroscopy in the multimegabar range is of particular interest to researchers studying the nature of the Earth's core.     

Phonon anomalies and structural transition in spin ice Dy2Ti2O7: a simultaneous pressure‐dependent and temperature‐dependent Raman study

We revisit the assignment of Raman phonons of rare‐earth titanates by performing Raman measurements on single crystals of O¹⁸ isotope‐rich spin ice and nonmagnetic pyrochlores and compare the results with their O¹⁶ counterparts. We show that the low‐wavenumber Raman modes below 250 cm⁻¹ are not due to oxygen vibrations. A mode near 200 cm⁻¹, commonly assigned as F_2g phonon, which shows highly anomalous temperature dependence, is now assigned to a disorder‐induced Raman active mode involving Ti⁴⁺ vibrations. Moreover, we address here the origin of the ‘new’ Raman mode, observed below T_C ~ 110 K in Dy₂Ti₂O₇, through a simultaneous pressure‐dependent and temperature‐dependent Raman study. Our study confirms the ‘new’ mode to be a phonon mode. We find that dT_C/dP = + 5.9 K/GPa. Temperature dependence of other phonons has also been studied at various pressures up to ~8 GPa. We find that pressure suppresses the anomalous temperature dependence. The role of the inherent vacant sites present in the pyrochlore structure in the anomalous temperature dependence is also discussed. Copyright © 2012 John Wiley & Sons, Ltd.     

Isentropic Compression of Substances Using Ultra‐High Magnetic Field: Zero Isotherms of Protium and Deuterium in Pressure Range up to ∼5 Mbar

Experiments on isentropic compression of a substance using a high magnetic field pressure are described. Their goal is building of a zero isotherm in a multi‐megabar pressures range. A method of the pressure and density determination of the compressed substance based on radiographic data obtained in the experiment is presented. The results of the experiments with solid (in initial state) protium and deuterium are presented. The densities that correspond to more than seventeen‐fold compression are reached. Obtained experimental points are compared with extrapolation of a curve that is built in the experiments using anvil cells and with the results of several ab‐initio calculations (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)