High-pressure phase transition in CaTiOSiO4 titanite

The P2₁/a to A2/a transition in titanite has been studied at high pressure (and room temperature) by X-ray powder diffraction. On the basis of the disappearance of k + l= odd reflections from the diffraction pattern, the transition was located between 3·351(3) and 3·587(3) GPa. The variation with pressure of the spontaneous strain in the P2₁/a phase indicates that the transition has an effective critical exponent significantly less than 1/2. Within the uncertainties of the data, the transition could be weakly first-order in character or be continuous with an effective critical exponent in the range of ～0·13-0·25. The A2/a to P2₁/a transition is accompanied by a significant expansion of the a-axis as a result of the bond-valence sum requirements of the Ti atoms: in the high-pressure phase they occupy the centres of the TiO₆ octahedra, but they are displaced along the a-axis in the P2₁/a phase to form alternating short and long Ti-O bonds.     

Unambiguous determining the Curie point in perovskite manganite with second-order phase transition by scaling method

The accurate determination of the Curie temperature (T_C) is particularly important in describing the magnetic behavior close to the paramagnetic-ferromagnetic (PM-FM) phase transition. In this paper, we studied the magnetic phase transition and accurately predicted the Curie point of perovskite manganite La_0.825Sr_0.175MnO₃. We find the compound shows a second-order PM-FM transition and has a large magnetic entropy change (MEC) in vicinity of phase transition region. Based on the scaling law and the correlation between magnetic field and MEC, the precise and magnetic-independent Curie temperature was determined to be 281.7 K, obviously lower than 285.4 K decided from the magnetization versus temperature. The reliability of new Curie temperature can be well confirmed by the modified Arrott plot together with the critical exponents. Our results not only open up a new pathway for precise definition of Curie point but also facilitate the efficient exploitation of spontaneous magnetic bubbles in perovskite manganite.     

Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

A first-order phase transition between crystal phases in the shift model

We describe rigorously a many-body model of interacting classical particles exhibiting the following behavior at zero temperature: as the pressure varies through a critical value, the system goes through a first-order phase transition between different crystal phases. Moreover, at the critical pressure the system is demonstrably a mixture of the two phases.Supported in part by NSF Grant No. MCS81-01596.     

High-pressure phase transition of carbon disulfide

The high-pressure phase transition of CS₂ was studied by combing ab initio molecular dynamics with total energy calculations. At 300 K the pieces of polymer structure were found to appear at 10 GPa in the molecular dynamics run, and further the CS₄ tetrahedral structure to appear at about 20 GPa. The phase transition was then studied in the structure of Cmca, α-quartz and β-quartz by using the first-principle total energy calculation method. A phase transition from Cmca to β-quartz was found at 10.6 GPa. The calculated lattice constants of β-quartz at atmospheric pressure are a=5.44 and c/a=1.138 with B₀=95 GPa. The calculation has also indicated that CS₂ decomposes at 20 GPa and below 1000 K.     

Molecular dynamics simulation of the pressure-induced phase transition in BaFCl

The structural phase transition in BaFCl under high-pressure up to 30 v GPa has been studied using molecular dynamics (MD) method. It was found that BaFCl transforms from a tetragonal structure to a monoclinic structure in the upstroke process and then the tetragonal structure is recovered upon releasing the pressure. The atomistic mechanisms of the transformation have been examined using the pair-correlation functions and the coordination numbers for the lattices with or without vacancies in the MD cell. It was also demonstrated that the Cl atoms between the adjacent weakly bonded Cl layers shift in the compressed direction and move to positions with a 2-fold coordination number at a nearest-neighbour site after the transition.     

TiN多型体高压相变的第一性原理计算

基于密度泛函理论框架下的赝势平面波方法,计算了B1(氯化钠结构)、B2(氯化铯结构)、B3(闪锌矿结构)、B_k(六方氮化硼结构)、B_h(碳化钨结构)和B8₁(砷化镍结构)6种TiN多型体的晶体结构、体积弹性模量和相对稳定性.计算指出,不存在B4(纤锌矿)结构的TiN.通过不同外压下的晶格弛豫得到每种结构的焓,发现外压 关键词： 氮化钛 赝势 高压相变 密度泛函理论     

Self-consistent treatment of a phase transition

A self-consistent treatment of a phase transition with a scalar order parameter in the ordered and disordered state is described. The factorization of the correlation functions in the disordered phase leads to a shift of the transition temperature, a linear divergence (=1) for the correlation length, a quadratic divergence (=2) for the susceptibility, and a finite value (=–1) for the specific heat. In the ordered phase the factorization of the correlation functions leads to no divergences in the correlation length and susceptibility. A study of the free energy shows that order persists above the transition temperature found by assuming disorder. The requirement of thermodynamic stability induces a first-order transition at a temperature which lies between the bare transition temperature and the shifted one.Supported in part by NSF grant No-GP-17560.This work is in partial fulfillment of Ph.D. requirements at Brandeis University.     

On the definition of phase transition

It is shown that there exists a phase transition associated with a singularity of the free energy for a model such that for all temperatures the equilibrium state is unique and thus stable with respect to boundary perturbations. It is also shown on this model that there exist phase transitions without symmetry breakdown, which can be related to a phase transition with symmetry breakdown on an equivalent model.     

An analysis of pressure-induced phase transition and elastic properties of neodymium monopnictides

We have predicted the phase transition pressures and corresponding relative volume changes of two neodymium monopnictides (NdAs and NdSb) having NaCl-type structure at ambient conditions, using an improved interaction potential model (IIPM) approach. Both the compounds have been found to undergo from their initial NaCl(B1) phase to a body centered tetragonal (BCT) phase at high pressure. Our calculated results of phase transitions, volume collapses and elastic behavior of these compounds are found to be close to the experimental results. This shows that the inclusion of the three-body interaction and polarizability effect makes the present model suitable for high pressure studies.     

Pressure induced phase transition in rare earth mono-antimonides

Pressure induced structural phase transition of mono-antimonides of lanthanum, cerium, praseodymium and neodymium (LnSb, Ln=La, Ce, Pr and Nd) has been studied theoretically using an inter-ionic potential with modified ionic charge which parametrically includes the effect of Coulomb screening by the delocalized f electrons of rare earth (RE) ion. The anomalous structural properties of these compounds have been interpreted in terms of the hybridization of f electrons with the conduction band and strong mixing of f states of Ln ion with the p orbital of neighbouring antimonide ion. All the four compounds are found to undergo from their initial NaCl (B₁) phase to body centered tetragonal (BCT) phase at high pressure and agree well with the experimental results. The body centered tetragonal phase is viewed as distorted CsCl structure and is highly anisotropic with c/a=0.82. The transition pressure of LnSb compounds is observed to increase with decreasing lattice constant in NaCl phase. The nature of bonds between the ions is predicted by simulating the ion-ion (Ln-Ln and Ln-Sb) distances at high pressure. The calculated values of elastic constants are also reported.     

Identification of the pressure-induced phase transition of ZnSe with the positron annihilation method

This paper studies the pressure-induced phase transition between zincblende (B3) and NaCl (B1) structure ZnSe by using the hydrostatic pressure first-principles pseudopotential plane wave method. The energy-volume and enthalpy-pressure curves are employed to estimate the transition pressure. It is found that ZnSe undergoes a first-order phase transition from the B3 structure to the B1 structure at approximately 15 GPa derived from the energy-volume relation and 14 GPa based on deduction from enthalpy-pressure data. The pressure-related positron bulk lifetimes of the two ZnSe structures are calculated with the atomic superposition approximation method. In comparison with the 13.4% reduction in volume of ZnSe at the transition pressure, the positron bulk lifetime decreases more significantly and the relative value declines up to 22.3%. The results show that positron annihilation is an effective technique to identify and characterize the first-order phase transition and can give valuable information about changes in micro-scale, such as volume shrinkage and compressibility.     

Periodic DFT calculation of the pressure-induced phase transition and thermodynamical properties of magnesium silicide polymorphs

The plane-wave pseudo-potential method within the framework of first-principles is used to investigate the structural and elastic properties of Mg₂Si in its low pressure phase (Fm-3m) and intermediate pressure phase (Pnma). The high-pressure lattice constants, the elastic constants, the elastic moduli and the anisotropy factors of the anti-cotunnite Mg₂Si are presented and discussed. The results show that our system is mechanically stable. The reversible phase transition from anti-fluorite to anti-cotunnite structure is successfully reproduced through the quasi-harmonic Debye model. The phase boundary can be described as P=4.06826−6.95×10⁻³T+5.08838×10⁻⁵T²−4.24073×10⁻⁸T³. To complete the fundamental characteristics of these compounds we have analysed the thermodynamic properties such as thermal expansion, bulk modulus, isochoric heat capacity and Debye temperature in a pressure range 0-21 GPa and a temperature range 0-1200 K. The obtained results tend to support the experimental data when available. Therefore, the present results indicate that the combination of first-principles and quasi-harmonic approximations is an efficient scheme to simulate the high-temperature behaviours of semiconductors like Mg₂Si.     

First-principles studies of structural,mechanical, electronic,optical properties and pressure-induced phase transition of CuInO2 polymorph

Using the first-principles density-functional theory within the generalized gradient approximation (GGA), we have investigated the structural, elastic, mechanical, electronic, and optical properties and phase transition of CuInO₂. Structural parameters including lattice constants and internal parameter, pressure effects and phase transition pressure were calculated. We have obtained the elastic coefficients, bulk modulus, shear modulus, Young's modulus and Poisson's ratio. We find that two phases of CuInO₂ are indirect band gap semiconductors (F–Γ and H–Γ for 3R and 2H, respectively). Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function and optical conductivity have been obtained for radiations of up to 30 eV.     

Dielectric and ultrasonic investigation of phase transition in cuinp2s6 crystals

Investigation results of dielectric and ultrasonic properties of layered CuInP₂S₆ crystals are presented. At low frequencies, dielectric spectra are highly influenced by the high ionic conductivity with the activation energy of 7357.4?K (0.635?eV). The high-frequency part of the spectra is determined by relaxational soft mode. The critical slowing down and Debye-type dispersion show the order–disorder type of the phase transition. The temperature dependence of the relaxational soft mode and dielectric contribution show a quasi-one-dimensional behaviour. Ultrasonic velocity exhibits critical slowing down which is accompanied by attenuation peaks in the phase transition region. Layered CuInP₂S₆ crystals have extremely large elastic nonlinearity in the direction perpendicular to layers. The nonlinear elastic parameters substantially increases at the PT temperature.     

Symmetry protected topological phases in spin-1 ladders and their phase transitions

We study two-legged spin-1 ladder systems with D₂×σ$D_2\times \sigma$ symmetry group, where D₂$D_2$ is discrete spin rotational symmetry and σ$\sigma$ means interchain reflection symmetry. The system has one trivial phase and seven nontrivial symmetry protected topological (SPT) phases. We construct Hamiltonians to realize all of these SPT phases and study the phase transitions between them. Our numerical results indicate that there is no direct continuous transition between any two SPT phases we studied. We interpret our results via topological nonlinear sigma model effective field theory, and further conjecture that generally there is no direct continuous transition between two SPT phases in one dimension if the symmetry group is discrete at all length scales.     

A one-dimensional model with phase transition

A one-dimensional model is studied with nearest neighbor interaction and certain forbidden configurations. In this model it is possible to investigate the phase transition even on the microcanonical level, and it turns out that phases can coexist under certain circumstances.     

Landau-type pressure dependence of the order parameter: application to the ferroelectric-paraelectric pressure-induced transition in KNbO3

Following the Landau model, the pressure–temperature dependence of the order parameter is derived. Using the Lyddane–Sachs–Teller (LST) relationship, the model is applied to ferroelectricity to deduce the pressure behaviour of the soft mode driving the transition. Comparison with experiment is made using recent data obtained on KNbO₃ under pressure over a large temperature range. The results indicate that the ferroelectric–paraelectric (FE–PE) transition observed in KNbO₃ at high pressure from ～4 to ～25?GPa is of the second-order type.