High pressure behavior and structural properties of transition metal carbides

A pressure induced structural phase transition from NaCl-type (B₁) to CsCl-type (B₂) structure has been predicted in transition metal carbides, namely TiC, ZrC, NbC, HfC, and TaC by using an interionic potential theory with modified ionic charge (Z_m ), which includes Coulomb screening effect due to d-electron. The phase transition pressure (P_T ) relies on large volume discontinuity in pressure–volume relationship, and identifies the structural phase transition from B₁ phase to B₂ phase. The variation of second-order elastic constants with pressure follows a systematic trend identical to that observed in other compounds of NaCl-type structure. The Born criterion for stability is found to be valid in transition metal carbides.     

Thermal and elastic properties of thorium pnictides under high pressure

Thorium pnictides crystallise in Fm 3 m space group at ambient condition and transform to Pm 3 m space group under pressure. We have investigated the phase transition, elastic and thermophysical properties of thorium pnictides by means of a modified charge-transfer potential model. This model incorporates Coulomb effect modified by Coulomb screening effect due to the delocalisation of the electron of Th-ion (charge-transfer) and covalency along with repulsion extended up to next-nearest neighbours. Present model is capable of explaining the Cauchy's discrepancy correctly. The calculated values of the phase-transition pressure (P _T = 70.6, 29.6, 24.3 and 11.5 GPa) and relative volume collapse (6.37, 11.22, 9.92 and 9.27%) for ThN, ThP, ThAs and ThSb, respectively, are in good agreement with the experimental data. The equation of state has been plotted to obtain phase diagram.     

高压下物质性质的研究

概述了高压（力）下物质性质研究的方法、历史和最新发展。     

Phase transition and high pressure behavior of Zirconium and Niobium carbides

We have predicted the phase transition pressure (P _T )and high pressure behavior of Zirconium and Niobium carbide (ZrC, NbC). The high pressure structural phase transitions in ZrC and NbC has been studied by using a two body inter-ionic potential model, which includes the Coulomb screening effect, due to the semi-metallic nature of these compounds. These transition metal carbides have been found to undergo NaCl (B1) to CsCl (B2)-type structural phase transition, at high pressure like other binary systems. We predict such structural transformation in ZrC and NbC at a pressure of 98GPa and 85GPa respectively. We have also predicted second order elastic constant and bulk modulus. The present theoretical work has been compared with the corresponding experimental data and prediction of LAPW and GGA and LDA theories.      

A first-principles study on the structural and elastic properties and the equation of state of wurtzite-type cadmium selenide under pressure

A first-principles investigation on the crystal structural and elastic properties and the equation of state of wurtzite-type cadmium selenide (w-CdSe) has been conducted using the plane-wave pseudo-potential density functional theory and the quasi-harmonic Debye model. The elastic constants, the aggregate elastic moduli, the elastic anisotropy, and Poisson's ratio under pressure have been investigated. Our calculated equilibrium lattice constants, the elastic constants, and the aggregate elastic moduli at zero pressure are in good agreement with the experimental data and other theoretical results. The variations in the compressional and shear elastic wave velocities with pressure at zero temperature up to pressure 2.7 GPa have been studied; the computed Debye temperature at zero pressure and zero temperature is in reasonable agreement with the result of Bonello et al., In addition, the equation of state of w-CdSe in the pressure range of 0–2.7 GPa and up to a temperature of 900 K has also been obtained.     

High pressure impedance spectroscopy of SrF2 nanocrystals

The charge transport behavior of strontium fluoride nanocrystals has been investigated by in situ impedance measurement up to 41?GPa. It was found that the parameters changed discontinuously at each phase transition. The charge carriers in SrF₂ nanocrystals include both F^? ions and electrons. Pressure makes the electronic transport more difficult. The defects at grains dominate the electronic transport process. Pressure could make the charge–discharge processes in the Fm3m and Pnma phases more difficult.     

Elastic properties of alkaline earth oxides under high pressure

In this article, we have investigated the high-pressure structural phase transition of alkaline earth oxides using the three-body potential (TBP) model. Phase transition pressures are associated with elastic constants. An effective inter-ionic interaction potential (TBP) with long-range Coulomb interactions and the Hafemeister–Flygare type short-range overlap repulsion and the vdWl interaction is developed. The present calculations have revealed reasonably good agreement with the available experimental data on structural transition (B1–B2 structure). The phase transition pressures Pt of MgO, CaO, SrO, and BaO occur at 220, 45, 40, and 100?GPa, respectively. Further, the variations of the second-order elastic constants with pressure have followed a systematic trend, which are almost identical to those exhibited by the observed data measured for other semiconducting compounds with rocksalt (B1)-type crystal structure. It is found that TBP promises that we would be able to predict phase transition pressure and elastic constants for other chalcogenides as well. The results may be useful for geophysical study.     

高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算

采用密度泛函理论中的赝势平面波方法系统地研究了高压下RhB的结构相变、弹性性质、电子结构和硬度.分析表明,RhB在25.3 GPa时从anti-NiAs结构相变到FeB结构,这两种结构的弹性常数、体弹模量、剪切模量、杨氏模量和弹性各向异性因子的外压力效应明显.电子态密度的计算结果显示,这两种结构是金属性的,且费米能级附近的峰随着压强的增大向两侧移动,赝能隙变宽,轨道杂化增强,共价性增强,非局域化更加明显.此外,硬度计算结果显示,anti-NiAs-RhB的金属性比较弱,有着较高的硬度,属于硬质材料.     

The electrical transportation and carrier behavior of ZnSe under high pressure

With in situ electrical resistivity and Hall effect measurement, electrical transportation property and charge carrier behavior of ZnSe were investigated under high pressure using a diamond anvil cell (DAC). The electrical resistivity changed discontinuously at 7.7 and 11.9?GPa, corresponding to the phase transitions of ZnSe. In the pressure interval of 7.7–11.9?GPa, the electrical resistivity changed continuously, indicating the existence of the intermediate phase between the zinc blende and rock salt phases. The difference of carrier characteristic between the intermediate and rock salt phases can also suggest the existence of the intermediate phase. For the intermediate phase, the increase in electrical resistivity is from the decrease in mobility. While for the rock salt phase, the increase in charge carrier concentration leads to the decrease in electrical resistivity.     

Lattice energy and phase transition of alkaline earth chalcogenide

In this study, we have investigated the high-pressure structural phase transition of alkaline earth's chalcogenides within the framework of three-body potentials. We are considering short-range repulsive interactions up to the second nearest neighbors. The structural phase transition from the low-pressure NaCl (B1) to the high-pressure CsCl (B2) structure is estimated by Gibbs free energy calculations. The results are satisfactory and in agreement with the available experimental and other theoretical results.     

高压下CaPo弹性性质和热力学性质的第一性原理研究

利用密度泛函理论的平面波赝势方法预测研究了CaPo从岩盐结构(B1结构)到氯化铯结构(B2结构)的相变以及B1结构CaPo高压下的弹性性质以及热力学性质等.通过等焓原理发现B1→B2的相变压力为22.8GPa. 同时计算了B1结构CaPo高压下的弹性常数以及剪切模量、杨氏模量等相关弹性参数,结果发现当压力超过20GPa时,B1结构CaPo开始不稳定了,这和等焓原理所得结果相符合. 最后通过Debye模型成功获取了B1结构C 关键词： 相变 弹性性质 热力学性质 CaPo     

The equation of state of condensed matter in the 100–200 Mbar pressure range

Abstract

Different theoretical models giving information about equations of state near 100 Mbar pressure are discussed. Experiments providing data on the shock compressibility of Al, Fe, Pb are described. An international superhigh pressure equation of state experiment is proposed.     

Pressure induced B3-B1 structural phase transition and elastic properties of monopnictides InX (X = N,P, As)

An effective interionic interaction potential is developed to discuss the pressure induced structural phase transformation and mechanical properties of InX (X = N, P, As) semiconducting compounds. The effective interionic potential consists of the long-range Coulomb and three-body interactions and the Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbour ions and the van der Waals interaction. The present calculations have revealed reasonably good agreement with the available experimental data on the phase transition pressures (P_t = 11.5, 10, 7.5 GPa) and the elastic properties of InX (X = N, P, As). The equation of state curves (plotted between V (P)/V(0) and pressure) for both the structures zincblende (B3) and rocksalt (B1) structures obtained by us are in fairly good agreement with the experimental results. The calculated values of the volume collapses [ΔV(P)/V(0)] are also closer to their observed data.     

High pressure studies of sodium and silver halides

Abstract

We have investigated the structural phase transitions in sodium and silver halides theoretically under high compressions by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. Our results confirm the recent high pressure experimental observations of crystallographic phase transformations in sodium halides (Leger et al. (1998) J. Phys.: Condens. Matter, 10, 4201) and silver halides (Hull and Keen (1999) Phys. Rev., B59, 750. The calculated transition pressures agree with the experimental data.     

在200 GPa冲击压强下铁是否会发生固-固相变？

 根据Grüneisen物态方程、Hugoniot内能守恒方程和最新发表的铁的热物理参数，计算了ε-(hcp)铁和液态铁的理论Hugoniot曲线。计算的Hugoniot曲线与最新修正的铁的实验数据[J Appl Phys, 2000, 88: 5496]在总体上符合很好，并且可以细分为两个部分：在约低于200 GPa的压强区，用ε-铁模型的计算结果与实验结果符合很好；在约高于260 GPa的压强区，用液态铁模型的计算结果与实验数据也符合得比较好；对介于200~260 GPa之间的压强区，则归属于由ε-铁向液态铁转变的混合相区。这意味着铁的Hugoniot曲线在约200 GPa处出现的微小偏折是由固-液相变引起的，从而否定了Brown [Geophy Res Lett, 2001, 28: 4339]提出的它是一次由ε-铁向另一个未知结构的某个固相铁的相转变的见解。     

Shear induced phase transition in PbO under high pressure

We have studied the structural behavior of lead monoxide (PbO) as a function of pressure via angular dispersive X-ray diffraction employing two different pressure transmitting media that were quasi-hydrostatic (N₂) and non-hydrostatic (MgO), respectively. Besides litharge (-PbO) and massicot (β-PbO), which are both stable at ambient pressure, there is an orthorhombic γ-PbO phase which appears upon application of pressure to -PbO. We have found that the orthorhombic γ-PbO phase is favored by shear stress under non-hydrostatic conditions. -PbO shows strong anisotropy in compressibility. The a-axis is rather incompressible with a linear stiffness coefficient of K_a0=540(30) GPa whereas the c-axis stiffness is K_c0=25(1) GPa. The bulk modulus of -PbO is K₀=23.1(3) GPa and its derivative .     

High pressure electrical transport behavior in SrF_2 nanoplates

The charge transport behavior of strontium fluoride nanocrystals has been investigated by in situ impedance measurement up to 35 GPa.It was found that the parameters changed discontinuously at each phase transition.The charge carriers in SrF_2 nanocrystals include both F~-ions and electrons.In the Fm3 m phase,pressure makes the electronic transport easier,while makes it more difficult in the Pnma phase.The defects at grain boundaries dominate the electronic transport process.Pressure could make the charge-discharge processes in the Fm3 m phase much easier,but make it more difficult in the Pnma phase.     

High pressure raman spectra of crystalline sulfur

Abstract

Well—resolved Raman spectra of crystalline sulfur have been recorded in a diamond anvil cell (DAC) in the pressure range from atmospheric pressure to 50 GPa at room temperature, using an 0.6 m triple spectrograph and a CCD multichannel detector. The spectra indicate two phase transitions in the pressure region between 10 and 15 GPa.