模拟退火算法在化学自由能模型中的应用

对化学自由能模型进行系统性的研究，着重分析化学反应动态平衡条件下粒子组分的求解方案，提出应用模拟退火算法寻找自由能密度函数极小值点的求解方案.该方案同时解决了两个难题：1）在一级相变区化学势平衡方程组可能遇到多个解而无法甄别其物理意义.通过模拟退火算法定位到自由能密度函数曲面的最低点，因而可从多个解中甄别出稳定的热力学平衡态.2）模拟退火算法用随机的"热涨落"消除初值敏感性，因而可采用同一套初值计算不同的温度密度点，为实现宽区域上大量温度密度点的连续快速计算奠定基础.作为该平衡态求解方案的应用，计算氦流体在"等离子相变"区的物态方程，揭示了丰富的"等离子相变"现象，并与第一性原理计算揭示的氢流体"液液相变"现象进行类比.     

Plasma phase transition (by the fiftieth anniversary of the prediction)

At first, we present a brief review of the problem. Then, we consider plasma phase transition (PPT) as a mechanism of the first order fluid–fluid phase transition in warm dense hydrogen. The pros and cons are analysed. The properties of warm dense hydrogen are investigated by ab initio methods of molecular dynamics using the density functional theory. Strong ionization during the fluid–fluid phase transition in warm dense hydrogen makes this transition close to the prediction of the PPT. Finally, we present differences in the real phase transition from the prediction 1968–1969. Structures are observed with inter‐proton separations that are equal to the distances between protons in the and ions. The transition is not only ionization, but also structural. An analysis of the phase transition counterpart in solid hydrogen under high pressure allows us to reveal partially the character of the new structure. The ionized phase includes complex cluster ions. Van der Waals loops are of abnormal inverted form.     

Plasma Phase Transition in Fluid Hydrogen-Helium Mixtures

The composition and the equation of state for a binary mixture of dense partially ionized hydrogen and helium are investigated on the basis of quantum statistical theory. Theoretical evidence for the existence of a hydrogen-like and helium-like plasma phase transition is found. Critical data for the phase transitions are given for the whole range of the mixing parameter.     

On the phase diagram of a two-dimensional electron–hole system

The phase diagram for a system of spatially separated electrons and holes in coupled quantum wells or graphene double layers is studied in the framework of a BCS-like mean-field approach and a Landau expansion in terms of the pairing order parameter. We find a second order transition between an electron–hole plasma and a BCS phase, as well as a first-order transition between the BCS phase and a bosonic Mott phase of tightly bound electron–hole pairs without phase coherence. The electron–hole plasma exists at low and at high densities for weak interaction, the BCS phase at moderate density and the Mott phase at high density and strong interaction.     

Spinodal decomposition: An alternate mechanism of phase conversion

The scenario of homogeneous nucleation is investigated for a first-order quark-hadron phase transition in a rapidly expanding background of quark gluon plasma. It is found that significant supercooling is possible before hadronization begins. This study also suggests that spinodal decomposition competes with nucleation and may provide an alternative mechanism for phase conversion.     

用超声方法研究PSZT铁电陶瓷在高压下的相变

 用超声脉冲回波重合方法研究了具有垂直铁电（F），反铁电（AF）相界的PSZT三元系材料在高压下的相变。发现此种材料在较低压力下都有一级相变发生，并且是可逆相变。伴随着相变的发生，声速和声衰减都有较大的变化。本文对实验结果进行了初步的讨论。     

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.     

单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了沿［001］方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应 关键词： 相变 单轴应变 第一性原理 铁     

On the nucleation of hadronic domains in the quark-hadron transition

We present numerical results on bubble profiles, nucleation rates and time evolution for a weakly first-order quark-hadron phase transition in different expansion scenarios. We confirm the standard picture of a cosmological first-order phase transition, in which the phase transition is entirely dominated by nucleation. We also show that, even for expansion rates much lower than those expected in heavy-ion collisions nucleation is very unlikely, indicating that the main phase conversion mechanism is spinodal decomposition.     

过渡金属锆铁对钨中氢氦行为的影响

钨被广泛地认为是最具潜力的面向等离子体材料。钨在聚变堆中的服役过程中,会受到强束低能的氢氦粒子流的影响,其结果是钨的性能下降。本工作通过第一性原理计算的方法研究了过渡金属锆铁对钨中氢氦行为的影响。研究结果表明,锆或铁的掺入会使钨的机械强度降低,延展性增加;锆铁的掺入不会改变氢氦在钨中的最佳占位,但是它们对氢氦在钨中的稳定性有一定影响;锆和铁对钨中氢氦的捕获作用存在一个最佳作用半径;铁原子在短距离（< 3.626 Å）时对氦有捕获作用,在长距离（> 3.626 Å）时存在排斥作用,而锆对钨中氢氦均具有捕获作用;钨中氢表现为亲电子的性质,而氦表现出疏电子的特性。总体上讲,锆对钨中氢氦的捕获作用要强于铁对钨中氢氦的捕获作用。本研究工作能够为钨基面向等离子体材料制备提供理论指导。Tungsten was widely considered as a highly promising candidate of plasma facing material, while the presence of hydrogen and helium has an adverse effect on the performance of the tungsten. The effects of transition metals (zirconium, iron) on the behavior of hydrogen and helium in tungsten were investigated by using the first-principles calculation method. The results show that doping of zirconium and iron decreases the mechanical strength of tungsten a little, but they increase the ductility of tungsten; zirconium and iron can't change the best occupied site of hydrogen and helium in tungsten, but they have some effect on the stability of the point defects formed by hydrogen and helium in tungsten; there is the best attraction radius between the transition metals (zirconium, iron) and hydrogen or helium in tungsten; there is an attractive interaction between iron and helium in a short distance (<3.626 Å), but a repulsion interaction in a long distance (>3.626 Å). An attractive interaction exists between zirconium and helium or hydrogen in tungsten whatever the distance is; the hydrogen that in tungsten has an electrophilic nature, while the helium has opposite features. The attraction interaction between zirconium and hydrogen or helium in tungsten is stronger than that of iron. Our works in this paper might provide a theory guide for the selection and preparation of the tungsten based alloy that is used as the plasma facing materials.     

Metastable molecular fluid hydrogen at high pressures

Warm dense hydrogen is studied in the region of fluid–fluid phase transition within the framework of the density functional theory. We report a procedure of obtaining metastable states and calculate the equation of state. Metastable states are diagnosed by pair correlation functions and values of conductivity. We obtain a strong overlapping through the density of metastable and equilibrium branches of pressure isotherms. This indicates the plasma nature of the phase transition.     

Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in fluid hydrogen using an alternative simulation technique in which electronic correlation is computed within quantum Monte Carlo methods, the so-called coupled electron-ion Monte Carlo method. We find no evidence for a first-order liquid-liquid phase transition.     

二维3态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态(i PEPS)算法,在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于i PEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

二维３态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态 (iPEPS) 算法,在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于iPEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

二维３态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态算法(iPEPS),在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还开创性提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于iPEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

Dissociation and dissociative phase transition in dense hydrogen

A simple physical model is proposed for dissociating dense fluid hydrogen. We propose that free dissociated atoms interact via quantum electron-electron exchange analogously to the interaction in the liquid-metal phase of alkali metals. The density dependence of a hydrogen atom’s binding energy in such a quasi-liquid is calculated. It is shown that the transition from the molecular fluid to liquid hydrogen is a first-order phase transition. The critical parameters of the transition are determined: P _c = 72 GPa, T _c = 10500 K, and ρ _c = 0.5 g/cm³. The possibility of the metastable existence of atomic liquid hydrogen in a dissociated molecular fluid under decreased pressure is established.     

A polymerization-depolymerization model for generation of contractile force during bacterial cell division

We have investigated the pressure-induced phase transition of NiO and other structural properties using three-body potential approach. NiO undergoes phase transition from B1 (rocksalt) to B2 (CsCl) structure associated with a sudden collapse in volume showing first-order phase transition. A theoretical study of high pressure phase transition and elastic behaviour in transition metal compounds using a three-body potential caused by the electron shell deformation of the overlapping ion was carried out. The phase transition pressure and other properties predicted by our model is closer to the phase transition pressure predicted by Eto et al.      

Modeling pressure-ionization of hydrogen in the context of astrophysics

Abstract

The recent development of techniques for laser-driven shock compression of hydrogen has opened the door to the experimental determination of its behavior under conditions characteristic of stellar and planetary interiors. The new data probe the equation of state (EOS) of dense hydrogen in the complex regime of pressure ionization. The structure and evolution of dense astrophysical bodies depend on whether the pressure ionization of hydrogen occurs continuously or through a “plasma phase transition” (PPT) between a molecular state and a plasma state. For the first time, the new experiments constrain predictions for the PPT. We show here that the EOS model developed by Saumon and Chabrier can successfully account for the data, and we propose an experiment that should provide a definitive test of the predicted PPT of hydrogen. The usefulness of the chemical picture for computing astrophysical EOS and in modeling pressure ionization is discussed.     

Energy budget of cosmological first-order phase transition in FLRWbackground

We study the hydrodynamics of bubble expansion in cosmological first-order phase transition in the Friedmann-Lema??treRobertson-Walker(FLRW) background with probe limit. Different from previous studies for fast first-order phase transition in flat background, we find that, for slow first-order phase transition in FLRW background with a given peculiar velocity of the bubble wall, the efficiency factor of energy transfer into bulk motion of thermal fluid is significantly reduced, thus decreasing the previously-thought dominated contribution from sound wave to the stochastic gravitational-wave background.