Hausdorff dimensions in two-dimensional maps and thermodynamic formalism

We compute numerically the Hausdorff dimensions of the Gibbs measures on the invariant sets of Axiom A systems. In particular, we stress the existence of a measure which has maximal dimension and can be relevant for the ergodic properties of the system. For hyperbolic maps of the plane with constant Jacobianj, we apply the Bowen-Ruelle formula, using the relationF(=d _H–1)=lnj, which links the Hausdorff dimensiond _H of an attractor to a free energy functionalF() defined in the thermodynamic formalism. We provide numerical evidence that this relation remains valid for some nonhyperbolic maps, such as the Hénon map.     

Superpositions of multifractals: Generators of phase transitions in the generalized thermodynamic formalism

We investigate the superposition of multifractals in the generalized thermodynamic formalism. It is shown analytically that phase transitions of first and second order are obtained and that the topology of the corresponding critical lines endows bicritical behavior. We demonstrate that these phase transitions can be observed in the spectrum of fractal dimensions and in the spectra of related quantities. Therefore, the obtained results are of importance for the interpretation of experimental systems.     

A phase formalism for excitonic transitions

We develop a matrix formalism for the phase involved in quantum transitions experienced by excitons on the basis of the quantum mechanics of the hydrogen atom. Both photon emission and absorption within the context of the above transitions are modelled.     

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.     

First-principles calculations for transition phase and thermodynamic properties of GaAs

The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3\,GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V₀ on the pressure P, the Debye temperature \Th and specific heat C_V on the pressure P, as well as the specific heat C_V on the temperature T are also obtained successfully.     

一级相变磁制冷材料的基础问题探究

由于一级相变磁制冷材料发生磁相变时有晶胞体积的突变,相变过程中有相变潜热存在,其磁化过程中有许多磁学问题有待于进一步探究.本文以LaFe13-xSix合金为研究对象,在现有对磁一级相变基础问题的分析基础上,对一级相变材料中系统熵变、等温熵变、绝热温变、热滞、磁滞、铁磁与顺磁态两相共存的温度区间和磁场区间、制冷能力的计算等磁学基础问题进行了较为细致的探究.分析表明,在忽略完全铁磁态和顺磁态对磁热效应的贡献时,Maxwell方程和Clausius-Clapeyron方程计算熵变的值具有等效性.等温磁化过程中升温和降温曲线包围的面积SABCE(磁滞的大小),实际上是升温过程和降温过程中磁场做的净功,等于相变潜热之差.磁滞和热滞的大小与磁化过程数据测量的时间有关,测量时间越长则滞后越小,当相变是平衡相变则滞后为零.另外,对温度和磁场诱导磁相变过程进行了分析,提出了一级相变磁制冷材料制冷能力的不同计算模型.本文对一级相变磁制冷材料的磁学基础问题研究有一定的参考价值.     

AlAs相变及热动力学性质的第一性原理研究

利用基于密度泛函理论的全势能线性糕模轨函法研究了闪锌矿（B3）,NiAs（B8）和岩盐（B1）结构的AlAs的相变、结构性质以及热动力学性质.对B3-B8和B3-B1结构的能量体积曲线做公切线,得到了B3→B8相变压力为5.44 GPa,并预测到B3→B1相变压力为6.46 GPa.同时计算了高压下B8相的结构性质,结果显示当V/V₀≈0.7—1.05时,c/a基本保持恒定（仅有约 0.2%的波动）;当V/V₀≈0.4—0.7,c/a随着V/V₀的减小而近似线性地增大.通过状态方程拟合,得到了AlAs的相对体积V/V₀与压强P的函数关系,B8相的状态方程与实验结果符合很好.最后利用准谐德拜模型得到了AlAs的体弹模量B随压力P的变化关系以及不同压强下热容C_V与温度T的关系. 关键词： 相变 热力学性质 第一性原理     

Sulfur-catalyzed phase transition in MoS2 under high pressure and temperature

We report phase transition and stability of MoS₂ with and without the presence of sulfur melt under high-pressure and high-temperature conditions. Rhombohedral (3R) phase is found to be a high-temperature phase of MoS₂ at high pressures. Excess sulfur melt catalyzes the hexagonal (2H) to rhombohedral (3R) phase transformation and lowers the conversion temperature by more than 280 K. Boundary between 2H and 3R phases has been delineated with a negative slope. Based on experimental observations, sulfur-catalyzed 2H→3R transformation mechanisms are proposed involving atomic exchange between MoS₂ and sulfur, which is different from the case of without excess sulfur that proceeds through rotation and translation of the S–Mo–S sandwich layers.     

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.     

Absence of first-order phase transitions for antiferromagnetic systems

We consider a spin system with nearest-neighbor antiferromagnetic pair interactions in a two-dimensional lattice. We prove that the free energy of this system is differentiable with respect to the uniform external fieldh, for all temperatures and allh. This implies the absence of a first-order phase transition in this system.     

Thermodynamic formalism and localization in Lorentz gases and hopping models

The thermodynamic formalism expresses chaotic properties of dynamical systems in terms of the Ruelle pressure (). The inverse-temperature-like variable allows one to scan the structure of the probability distributin in the dynamic phase space. This formalism is applied here to a lorentz lattice gas. where a particle moving on a lattice of sizeL ^d collides with fixed scatterers placed at random locations. Here we give rigorous arguments that the Ruelle pressure in the limit of infinite systems has two branches joining with a slope discontinuity at =1. The low- and high- branches correspond to localization of trajectories on respectively the most chaotic (highest density) region and the most deterministic (lowest density) region, i.e. () is completely controlled by rare fluctuations in the distribution of scatterers on the lattice. and it dose not carry and information on the global structure of the static disorder. As approaches unity from either side, a localization-delocalization transition leads to a state where trajectories are extended and carry information on transprot properties. At finiteL the narrow region around =1 where the trajectories are extended scales as (InL)^–2. where depends on the sign of 1–, ifd>1, and as (L InL)^–1 ifd=1. This result appears to be general for diffusive systems with static disorder, such as random walks in random environments or for the continuous Lorentz gas. Other models of random walks on disordered lattices, showing the same phenomenon, are discussed.     

The phase transition in a one-dimensional lattice of axisymmetric bodies

The partition function is studied for an array of axisymmetric, hard bodies (capped cylinders, etc.) with each fixed at the base on a regular one-dimensional lattice. It is shown that if a phase transition occurs in a system ofn molecules, then it also occurs in a system of two molecules for the same value of the spacing parameter. With certain additional technical assumptions the converse is also true. Results are reported specifically for a system of thin, hard rods. Necessary and sufficient conditions are shown for a first-order transition to occur in the thermodynamic limit; there is only one transition and that happens when the spacing parameter is equal to the length of the rod. As expected, there is no phase transition when the rod is contracted to a point.     

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.     

Maps of intervals with indifferent fixed points: Thermodynamic formalism and phase transitions

We develop the thermodynamic formalism for a large class of maps of the interval with indifferent fixed points. For such systems the formalism yields onedimensional systems with many-body infinite-range interactions for which the thermodynamics is well defined but Gibbs states are not. (Piecewise linear systems of this kind yield the soluble, in a sense, Fisher models.) We prove that such systems exhibit phase transitions, the order of which depends on the behavior at the indifferent fixed points. We obtain the critical exponent describing the singularity of the pressure and analyze the decay of correlations of the equilibrium states at all temperatures. Our technique relies on establishing and exploiting a relation between the transfer operators of the original map and its suitable (expanding) induced version. The technique allows one also to obtain a version of the Bowen-Ruelle formula for the Hausdorff dimension of repellers for maps with indifferent fixed points, and to generalize Fisher results to some nonsoluble models.Meyerhoff Visiting Professor, on leave from the Center for Transport Theory and Mathematical Physics, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061.     

Finite-size,magnetic and chemical-potential effects on first-order phase transitions

We perform a study about effects of an applied magnetic field and a finite chemical potential on the size-dependent phase structure of a first-order transition. These effects are introduced by using methods of quantum fields defined on toroidal spaces, and we study in particular the case of two compactified dimensions, imaginary time and a spatial one (a heated film). It is found that for any value of the applied field, there is a minimal size of the system, independent of the chemical potential, below which the transition disappears.     

NbSi2奇异高压相及其热力学性质的第一性原理研究

采用基于粒子群优化算法的结构预测程序CALYPSO, 并结合第一性原理的VASP程序, 在175 GPa发现NbSi₂的奇异立方高压相. 在此结构中, Nb原子形成金刚石结构, 而Si原子则形成正四面体镶嵌在金刚石结构中. 声子谱计算结果表明该结构是动力学稳定的. 电子结构分析表明, 六角相和立方相NbSi₂均为金属, 对金属性贡献较大的是Nb原子, 而且Nb和Si原子之间存在明显的p-d杂化现象, 电荷更多地聚集在Si四面体中. 利用“应力应变”方法, 计算了NbSi₂的弹性常数, 分析了其体积模量、剪切模量、杨氏模量和德拜温度等热动力学性质随压力的变化并进行了详细的讨论. 根据剪切模量和体积模量的比值分析了NbSi₂两种相结构的脆性和延展性, 发现压力会导致六角相NbSi₂的延展性增加, 但对立方相结构的延展性影响较小; 采用经验算法计算了NbSi₂两种相结构硬度变化情况, 结合这一比值进行了详细的分析. 弹性各向异性计算结果表明, 随着压力增加, 六角结构的各向异性增强, 而立方结构的各向异性减小.     

Phase transition and thermodynamic properties of SrS via first-principles calculations

The phase transition of SrS from NaCl structure （B1） to CsCl structure （B2） is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties （including specific heat capacity, the Debye temperature, thermal expansion and Griineisen parameter） have also been obtained successfully.     

A first-order phase transition defines the random close packing of hard spheres

Randomly packing spheres of equal size into a container consistently results in a static configuration with a density of ∼64%. The ubiquity of random close packing (RCP) rather than the optimal crystalline array at 74% begs the question of the physical law behind this empirically deduced state. Indeed, there is no signature of any macroscopic quantity with a discontinuity associated with the observed packing limit. Here we show that RCP can be interpreted as a manifestation of a thermodynamic singularity, which defines it as the “freezing point” in a first-order phase transition between ordered and disordered packing phases. Despite the athermal nature of granular matter, we show the thermodynamic character of the transition in that it is accompanied by sharp discontinuities in volume and entropy. This occurs at a critical compactivity, which is the intensive variable that plays the role of temperature in granular matter. Our results predict the experimental conditions necessary for the formation of a jammed crystal by calculating an analogue of the “entropy of fusion”. This approach is useful since it maps out-of-equilibrium problems in complex systems onto simpler established frameworks in statistical mechanics.     

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a₀, elastic constants c_ij, bulk modulus B₀ and the pressure derivative of bulk modulus B₀' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V₀, the Debye temperature θ, the heat capacity C_v and the thermal expansion coefficient α are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.     

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.