高压下LiF和NaF的结构稳定性及其电子和光学性质的第一性原理研究

基于密度泛函理论，采用全势线性缀加平面波加局域轨道方法，计算模拟了LiF高压下的相变行为，预测其在450GPa附近发生由NaCl结构(B1)到CsCl结构(B2)的结构相变.同时还计算了高压下LiF不同相的电学特性，LiF的复介电函数以及介电常数随压强变化关系.通过比较能带结构的变化行为，得出LiF在53GPa附近还存在等结构相变，即由直接带隙结构变为间接带隙结构.将LiF的计算结果与另外一个同构化合物NaF进行了比较讨论. 关键词： LiF 压致相变 从头计算     

Equation of state for the Universe from similarity symmetries

In this paper we proposed to use the group of analysis of symmetries of the dynamical system to describe the evolution of the Universe. This method is used in searching for the unknown equation of state. It is shown that group of symmetries enforce the form of the equation of state for noninteracting scaling multifluids. We showed that symmetries give rise to the equation of state in the form p =-Λ + w ₁ρ(a) + w ₂ a ^β + 0 and energy density ρ = Λ+ρ₀₁ a ^-3(1+w) +ρ₀₂ a ^α +ρ₀₃ a ^-3, which is commonly used in cosmology. The FRW model filled with scaling fluid (called homological) is confronted with the observations of distant type Ia supernovae. We found the class of model parameters admissible by the statistical analysis of SNIa data.We showed that the model with scaling fluid fits well to supernovae data. We found that Ω_m,0 ≃ 0.4 and n ≃ -1 (β = -3n), which can correspond to (hyper) phantom fluid, and to a high density universe. However if we assume prior that Ω_m,0 = 0.3 then the favoured model is close to concordance ΛCDM model. Our results predict that in the considered model with scaling fluids distant type Ia supernovae should be brighter than in the ΛCDM model, while intermediate distant SNIa should be fainter than in the ΛCDM model. We also investigate whether the model with scaling fluid is actually preferred by data over ΛCDM model. As a result we find from the Akaike model selection criterion: it prefers the model with noninteracting scaling fluid.     

Equation of state for inert gas solids

The equation of state is a fundamental relation to analyse the thermophysical properties of different class of solids and it plays a key role in basic and applied condensed matter physics research. A lot of work has been done in the field of ionic solids, minerals and metals but a very little work is done in the field of inert gas solids. Most of the equations of state failed to explain the properties of inert gas solid because of their abnormal behavior in the low temperature range. In the present paper, Singh-Gupta equation of state has been used to study the properties of these solids. The results obtained using these equations have shown a good agreement with available experimental results. Thus it is shown that these equations of states successfully explain the behavior of inert gas solids.      

Ab initio study of lattice dynamics and thermal equation of state of Ni

Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA+U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasi-harmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range.     

Equation of state of Al for compressed and expanded states from first-principles calculations

Results of theoretical calculations of equation of state and critical temperature of Al are presented using a three-term EOS model. In this model cold (0 K) term is calculated from first-principles method near normal conditions. Cold curve is extrapolated to ultrahigh pressures using Thomas– Fermi–Dirac model and to expanded states using a soft sphere function. Electron thermal term is calculated using Thomas–Fermi statistical model. Ion-thermal term is calculated using the modified Cowan model. In expanded state, the adjustable parameters of the modified Cowan model are tuned using quantum molecular dynamics (QMD) results. In compressed state, P−ρ$P-\rho$ and U_s−U_p$U_{\mathrm{s}}-U_{\mathrm{p}}$ Hugoniots derived using our results show good agreement with the reported experimental results. In expanded state, the estimated critical temperature shows good agreement with the reported results and pressure versus internal energy along isochores show reasonably good agreement with the reported experimental results.     

High resolution electron density mapping for LiF and NaF by maximum entropy method (MEM)

High resolution maximum entropy method (MEM) electron density maps have been elucidated for LiF and NaF using reported X-ray structure factors. The ionic nature of the bonding between constituent atoms in both the systems is found to be well pronounced and clearly seen from the electron density maps. The resolution of the present MEM maps is 0.063 Å per pixel for LiF and 0.072 Å per pixel for NaF along the three crystallographic axes. The electron density at the middle of the bond along [111] is found to be 0.0673 e/ų for LiF and 0.003 e/ų for NaF showing the different ionic strengths of the bonding. The electron density along [100] and [110] has also been drawn and analyzed. The inequality in the ionicity for the individual atoms and the electron content for different ionic radii have also been analyzed and compared with already published results. The wR_MEM obtained from MEM analysis is 0.3% for LiF and 0.79% for NaF.     

Equation of state for QCD matter in a quasiparticle model

A phenomenological QCD quasiparticle model provides a means to map lattice QCD results to regions, relevant for a variety of heavy-ion collision experiments at larger baryon density. We report on the effects of collectives modes and damping on the equation of state.     

NaF和NaF：Mg^＋＋晶体色心光致电离研究

用337nm、380nm和510nm脉冲激光照射着色NaF和NaF:Mg~(++)晶体,皆能产生大量F_2~+心.在照射过的NaF:Mg~(++)晶体中,观测到了F_2~+ 心向(F_2~+)~*心的转型现象.     

Behavior of copper under high pressure: Experimental and theoretical analyses

The physical properties of high-purity copper under high pressure were investigated with X-ray diffraction(XRD) using the 3rd generation synchrotron radiation and a diamond anvil cell(DAC) and First-principles calculation using ab-initio simulation program. And they differ 15 % from those reported in the past. The previously reported experimental isothermal bulk moduli for polycrystalline copper and single crystalline copper are 140.2 ± 3.9 GP and 137.6 ± 0.2 GPa respectively, and the theoretical isothermal bulk modulus of copper is 134.6 GPa [1–20]. However, the recently measured bulk moduli of copper are 120.8 ± 4.4 GPa for polycrystal and 120.7 ± 2.1 GPa for single crystal respectively. The difference might mainly come from the purity of copper owing to the development of scientific technology, and the 3-dimensional effect of defects in nearly pure(perfect) crystalline materials was first observed by using DAC and XRD.     

Equation of state of matter at high pressures and temperatures by the modified hartree-fock-slater model

Abstract

The equation of state of matter at extremely high pressures P～ 10–100 Mbars and temperatures T～ 5–50 eV has been very intensively investigated^1,2. The experimental determination of the matter properties in this region of parameters is very expensive, while the theory meets with grave difficulties because the matter under these conditions represents a strongly coupled multicomponent nonideal plasma. In practice, for calculations of the equation of state quasiclassical models are used, as those by Thomas-Fermi (TF) and Thomas-Fenni with corrections3. However, they do not include the shell effects. Most consistently these effects can be taken into account by quantomechanical self-consistent models^4–7     

Synchrotron X-ray diffraction study of haüyne at high pressure

The compression behavior of a natural haüyne has been investigated to about 8.1 GPa at 300 K using in situ angle-dispersive X-ray diffraction and a diamond anvil cell at High Pressure Experiment Station, Beijing Synchrotron Radiation Facility (BSRF). Over this pressure range, no phase change or disproportionation has been observed. The isothermal equation of state was determined for the first time. The values of V₀, K₀, and K′₀ refined with a third-order Birch-Murnaghan equation of state are V₀=751.6±0.4 Å³, K₀=49±1 GPa, and K′₀=3.3±0.3, respectively.     

Equation of state and P-V-T properties of polymer melts based on glass transition data

This paper addresses a method for predicting the participating constants in equation of state (EOS) for compressed polymeric fluids using two scaling constants. The theoretical EOS undertaken is Ihm-Song-Mason (ISM), which is based on the Weeks-Chandler-Anderson (WCA), and the two constants are the surface tension γ_g and the molar density ρ_g, both at the glass transition point. There are three temperature-dependent quantities that are required to use the EOS: the second virial coefficients B₂(T), an effective van der Waals co-volume, b(T) and a correction factor, α(T). The second virial coefficients are calculated from a two-parameter corresponding states correlation, which is constructed with two constants as scaling parameters, i.e., the surface tension γ_g and molar density ρ_g. This new correlation has been applied to the ISM EOS to predict the volumetric behavior of polymer melts including polypropylene (PP), poly(ethylene oxide) (PEO), polystyrene (PS), poly(vinyl methyl ether) (PVME), and polycarbonate bisphenol-A (PC) at compressed states. The operating temperature range is from 311.5 to 603.4 K and pressures up to 200.0 MPa. Other two-temperature-dependent parameters α(T) and b(T) appearing in the ISM EOS, are calculated by scaling rules. It was found that the calculated volumes agree well with the experimental values. A collection of 421 data points has been examined for the aforementioned polymers. The average absolute deviation between the calculated densities and the experimental densities is of the order of 0.6%. The newly obtained correlation has been further assessed through a detailed comparison against previous correlations proposed by other researchers.     

热膨胀型固体物态方程

根据晶体热振动的非谐振效应,推导出了一种热膨胀形式的固体物态方程.与常用的Gr櫣ｎｅｉｓｅｎ物态方程相比,该热膨胀物态方程在理论上说明了极高压下等熵线族趋近于冷压线的事实,并可很好地连接固体高压与常压性质.介绍了该物态方程的理论,定义了新的热力学函数,并对如何采用冲击Hugoniot方程拟合热膨胀形式的固体物态方程进行了介绍 关键词： 物态方程 固体 高压 热膨胀     

Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation

By the first-principles method, the refractive-index and density of LiF crystal without and with charged Li or F vacancy were calculated within 102 GPa, whose results were used to explore effects of shock-induced vacancy point-defects on its refractive-index and EOS at high pressure. Our data indicate that the calculated refractive-index of a perfect LiF crystal increases more rapidly with increasing pressure than those determined by shock experiments and above ∼50-60 GPa there is also a similar behavior in density-pressure curve. It is found that Li¹⁺ vacancy-induced decreases in refractive-index and density are supposed to be a possible source causing these differences. Our results support that the vacancy-defect concentrations should increase with increasing shock-pressure.     

Equation of state in hybrid stars and the stability window of quark matter

Properties of hybrid stars with a mixed phase composed of asymmetric nuclear matter and strange quark matter are studied. The quark phase is investigated by the quark quasiparticle model with a self-consistent thermodynamic and statistical treatment. We present the stability windows of the strange quark matter with respect to the interaction coupling constant versus the bag constant. We find that the appearance of the quark–hadron mixed phases is associated with the meta-stable or unstable regions of the pure quark matter parameters. The mass–radius relation of the hybrid star is dominated by the equation of state of quark matter rather than nuclear matter. The contour plots of the maximum mass of the hybrid star are shown in the plane of the coupling constant and the bag constant.     

High pressure equation of state studies using methanol-ethanol-water and argon as pressure media

We have measured the equation of state of the intermetallic compound AuIn₂ up to 20 GPa and Cd_0.8Hg_0.2 up to 50 GPa using methanol-ethanol-water solution or argon as pressure media. In the experiments performed with argon as pressure medium, we minimized non-hydrostatic conditions by thermally annealing the sample. We present data revealing compressibility anomalies in AuIn₂ at 2.7 GPa and in Cd_0.8Hg_0.2 near 8, 18 and 34 GPa with methanol-ethanol-water and argon. At pressures above 5 GPa the P-V data for AuIn₂ and Cd_0.8Hg_0.2 from experiments preformed with argon as a pressure medium start deviating from those using methanol-ethanol-water, and the equation of state based on experiments in argon is stiffer compared with that in methanol-ethanol-water. This behavior is consistent with the relative merits of the two pressure transmitting media as documented in the literature. We also provide a brief summary of the results of electronic structure calculations that associate these anomalies with electronic topological transitions.     

Ultrahigh pressure equation of state of tantalum to 310 GPa

ABSTRACT

The isothermal compression of transition metal tantalum (Ta) was studied in a diamond anvil cell by X-ray diffraction utilizing rhenium (Re) and gold (Au) as internal X-ray pressure standards. The Re pressure marker was employed during non-hydrostatic compression to pressures up to 310?GPa while the Au pressure marker was used during quasi-hydrostatic compression in a neon pressure-transmitting medium to 80?GPa. Two ultra-high pressure experiments were conducted on Ta and Re mixtures utilizing focused-ion beam machined toroidal diamond anvils with central flats varying from 8 microns to 16 microns in diameter. The Ta metal was observed to be stable in the body-centered-cubic phase to a volume compression V/V₀?=?0.581. The measured equations of state (EOS) of Ta using two different calibrations of the Re pressure marker are compared with the ambient temperature isotherm derived from shock compression data. We provide a detailed analysis of EOS fit parameters for Ta under quasi-hydrostatic and non-hydrostatic conditions.     

Multi-reference coupled-cluster study of the ionic-neutral curve crossing LiF

The recently developed exponential multi-reference wavefunction ansatz [J. Chem. Phys. 123 (2005) 84102] and the single-reference formalism multi-reference coupled cluster ansatz [J. Chem. Phys. 94 (1991) 1229] are applied to calculate the potential energy surface of LiF. The avoided crossing region for the ionic and the covalent ¹Σ⁺ states are analysed using plain self-consistent field and state averaged complete active space orbitals. Additionally, dipole moments are reported. All results are discussed and compared with full and multi-reference configuration interaction calculations.     

Equation of state and elastic properties of ACrO3 (A=Pb,Ca, Sr and Ba) perovskites under high pressure

We employ the spin-polarized generalized gradient approximation within the density functional theory to investigate the equation of state, magnetism and elastic constant of cubic ACrO₃ (A=Pb, Ca, Sr, and Ba) perovskite. The antiferromagnetic phase is the most stable state at zero pressure. Under pressure, the ferromagnetic state will transform to the non-magnetic state. Considering the effect of magnetism, the equilibrium lattice constant, the bulk modulus and the high pressure equations of state agree well with the available experiments. By using the energy-strain method, the predicted elastic properties are satisfactory.