Phase diagram of GaAs

Abstract

Optical measurements in the diamond anvil cell (DAC) as well as thermodynamics, show cubic GaAs I to be unstable at 300 K, at 13 GPa. The thermodynamic phase line from GaAs I to the high pressure (H.P.) form(s) is at 11 ± 2 GPa. Large hyteresis makes the actual I→II transition observable only at 17.5 ± 1 GPa.     

Phase diagram of a traffic roundabout

We propose a simple cellular automaton model to study the traffic dynamics in a roundabout. Both numerical and analytical results are presented. We are able to obtain exact solutions in the full parameter space. Exact phase diagrams are derived. When the traffic from two directions mixed, there are only five distinct phases. Some of the combinations from naive intuition are strictly forbidden. We also compare the results to a signaled intersection.     

Phase diagram and equations of state of BaSO4

Abstract

The phase diagram and equations of state of BaSO₄, were determined up to 29 GPa and 1000 K in a resistance-heating type diamond anvil cell. At room temperature, barite is the stable form of BaSO₄ which undergoes a reversible phase transition at 10 GPa. The high-pressure form is tentatively determined to be triclinic. At high temperature, a similar phase transition takes place in BaSO₄, but at a pressure higher than that at room temperature. Our results indicate that the phase boundary of the two polymorphs in BasO₄ has a positive slope (dT/dP) of 90 K/GPa. The equations of state for both barite and its high-pressure phase are reported.     

Phase diagram of mechanically stretched DNA: The salt effect

The cations, in the form of salt, present in a solution containing DNA play a crucial role in the opening of the two strands of DNA. We use a simple non-linear model and investigate the role of these cations on the mechanical unzipping of DNA. The Hamiltonian is modified to incorporate the solvent effect and the presence of these cations in the solution. We calculate the melting temperature as well as the critical force that is required to unzip the DNA molecule as a function of salt concentration of the solution. The phase diagrams are found to be in close agreement with the experimental phase diagrams.     

Phase diagram of speed gradient model with an on-ramp

In this paper, phase transitions are investigated in speed gradient model with an on-ramp. Phase diagrams of traffic flow composed of manually driven vehicles and adaptive cruise control (ACC) vehicles are studied, respectively. The traffic flow composed of ACC vehicles is modeled by enhancing propagation speed of small disturbance. The phase diagram of traffic flow composed of manually driven vehicles is similar to that in previous works, in which such states as pinned localized cluster (PLC), moving localized cluster (MLC), triggered stop-and-go traffic (TSG), oscillatory congested traffic (OCT), and homogeneous congested traffic (HCT) are reproduced. In the phase diagram of traffic flow composed of ACC vehicles, traffic stability is enhanced and such states as PLC, MLC, and TSG disappear. Furthermore, some interesting phenomena, such as stationary OCT upstream of on-ramp and appearance of second OCT in HCT, are identified.     

超短激光蚀除金属机制的分子动力学研究

 采用耦合电子热传导方程的分子动力学方法,研究了飞秒激光辐照下金属Ni的熔化及蚀除动力学。分析了靶材内部温度分布特征及蚀除产物的构成,主要包含单个原子及大团簇。确定了断裂位置和蚀除开始的标志,即该处温度分布出现小的峰值,且粒子数密度急剧下降。模拟结果表明：强烈的蒸发及靶材内部所产生的拉应力分别是单个原子及大团簇喷射的机制。同时,深入探讨了激光诱导压力波的传播规律,预测了压力波的波速,约为4.97 km/s。将不同脉冲能量密度下的蚀除速率同实验数据加以对比,结果相差16%~20%。预测了熔深随时间的变化规律,基本随时间的延续而呈上升的趋势。发现过热现象的存在。     

Au纳米薄膜的熔化机理及其结构演变的分子动力学模拟

利用分子动力学模拟详细研究了不同厚度的Au纳米薄膜的熔化机理和结构演变. 模拟结果表明所有Au纳米薄膜的熔化行为分为两个阶段,即表面预熔和均相熔化. 只有最外层原子出现了预熔化行为, 其他内层原子在均相熔化之前始终保持稳定的固态,这与零维的Au纳米团簇和一维的Au纳米线的预熔化行为是不同的. 同时Au纳米薄膜的熔化温度随着薄膜厚度的增加而升高. 在预熔化过程中,在原子水平上发现了所有的Au纳米薄膜的f100g晶面向f111g晶面转变的表面重建过程. 对于最薄的L2纳米薄膜,当温度低于500 K 时表面应力不能诱导这样的表面重建. 然而一维的Au纳米线在更低温度下就能够观察到了由表面应力诱导的表面重建过程. 这主要是因为Au纳米线具有更高的比表面积所导致的. 另外研究结果还表明当模拟温度达到某一特定值时,由双原子层组成的Au纳米薄膜能够分裂成一维的纳米线.     

模拟扩散系数的分子动力学方法

在分析当前应用的各类分子动力学方法的基础上提出一个2参数(即温度松弛时间和压力松弛时间)模型,采用正交实验确定了最优的模型参数,压力与温度松弛时间的最优值均为2fs.在最优条件下跟踪系统的体积变化,最大波动在10%之内.将该模型应用于不同温度下氩及超临界二氧化碳自扩散系数模拟,并用动力学理论对自扩散系数与温度、压力的关系进行了定性分析,结果与实验值吻合.说明新模型具有稳定而准确的特点.     

Phase diagram of epidemic spreading — unimodal vs. bimodal probability distributions

Disease spreading on complex networks is studied in SIR model. Simulations on empirical complex networks reveal two specific regimes of disease spreading: local containment and epidemic outbreak. The variables measuring the extent of disease spreading are in general characterized by a bimodal probability distribution. Phase diagrams of disease spreading for empirical complex networks are introduced. A theoretical model of disease spreading on m-ary tree is investigated both analytically and in simulations. It is shown that the model reproduces qualitative features of phase diagrams of disease spreading observed in empirical complex networks. The role of tree-like structure of complex networks in disease spreading is discussed.     

Anomalous Molecular Phase of Nitrogen: Implications to the Phase Diagram

Despite their simplicity, diatomic molecules of first row elements can exhibit very complex phase diagrams. Determination of the phase diagrams can be further complicated by the existence of hysteretic molecular phases that can be observed over large regions of coexistence. Here we present evidence for a previously unreported molecular phase of nitrogen existing at room temperature at least over the range of 33-74 GPa. Our measurements show that sample history may have a significant impact on the thermodynamic states accessed by the molecular nitrogen solid and, by extension, also on the established phase diagram.     

Magnetic phase diagram for CuMn

To study the magnetic phases of CuMn, we carry out a generalized perturbation expansion of the band energy across the composition range. We obtain the pair energy using the orbital peeling technique of Burke, based on the tight-binding linear muffin-tin orbital and augmented space recursion methods. We analyze the phases of the system by studying the probability distribution of the local staggered occupation ’fields’ within a mean-field approach. We show that our predicted phase boundaries agree well with experimental results.     

Molecular dynamics study on superheating of Pd at high heating rates

Molecular dynamics simulations are employed here to study the melting and superheating behaviors of bulk Palladium at high heating rates. Quantum Sutton-Chen many body potential is used for these simulations. Being heated, the superheating and melting behavior is found to be strongly affected by the heating rate, and heating rate induced randomization during non-equilibrium heating processes is found to be the main driving force for phase transformation, and it eliminates the energy barrier for nucleation. Not only Pd crystals but also Pd crystals with defects are studied. And the upper limit of heating rate induced superheating is determined to be around 2100?K.     

理解随机过程分子动力学中的真实/虚拟动力学

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147, 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147, 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.     

液态合金NiAl凝固过程中微观结构转变的分子动力学模拟

采用分子动力学模拟方法对液态NiAl凝固过程进行了研究 ,考察了不同冷却速度下液态NiAl结构变化特点 ,原子间相互作用势采用F S多体势 ,结构分析采用键取向序和对分析技术 .计算结果表明 ,冷却速度对液态NiAl结构转变有重要影响 ,在不同的冷却速度下 ,NiAl凝固过程出现了明显不同 ,冷速为 4× 10 13 和4× 10 12 K/s时 ,NiAl快速凝固为无序的非晶体结构 ;而在较慢的 8× 10 11K/s冷速下 ,NiAl凝固为晶态结构 .给出了不同冷却速度下液态NiAl结构转变的微观信息 .     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数。讨论了系统结构和径向分布函数与温度和压力之间的关系。结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义。     

聚氨酯结构与径向分布的分子动力学模拟

采用分子动力学方法计算得到DHI-乙烯醇聚合体系统的结构和径向分布函数.讨论了系统结构和径向分布函数与温度和压力之间的关系.结果表明粘合系统的空间分布一般地随着温度和压力的增加而收窄,对增加聚氨酯系统的粘合性具有积极的意义.     

高压下MgO熔化特性的分子动力学模拟

利用分子动力学方法,模拟研究了高压下MgO的熔化特性．通过晶体的现代熔化理论,对MgO的分子动力学模拟熔化温度进行了修正,得到了高温高压下MgO的熔化温度．计算得到的MgO熔化曲线和已有的实验及其它理论结果在0-135 GPa进行了比较,发现修正得到的MgO熔化温度和由Lindemann熔化方程及两相方法得到的结果在压力低于15 GPa时符合很好．同时,MgO熔化模拟有效解释了一阶相变分子动力学过程中出现的过热熔化现象．     

碳纳米管与有机小分子官能团相互作用的分子动力学研究

利用Material Studio软件先对不同半径的碳纳米管进行结构优化,再对优化后的纳米管进行分子动力学模拟。得到如下结论：经过优化后小半径纳米管结构基本不变,但是随着半径增大纳米管形变越来越明显。同时通过对多根管簇研究后发现也有相似动力学特性。在以上纳米管结构外面加上一定密度随机排列的对苯二甲酸二辛酯（DOTP）有机分子,发现DOTP有机分子与不同结构、不同半径的纳米管之间都存在相互作用,纳米管半径越大相互作用力也越大,同时DOTP分子在纳米管周围排列也逐渐从无序趋于有序。通过计算以上结构的径向分布函数（RDF）等热力学特性,定性和定量地验证了以上结果。     

Melting Behaviour of Shell-symmetric Aluminum Nanoparticles: Molecular Dynamics Simulation

用基于镶嵌原子方法势能的分子动力学模拟研究了含有561个原子的铝纳米粒子. 利用总势能和比热来计算铝纳米粒子的熔点：二十面体、十面体、切去顶端的八面体铝纳米粒子的熔点分别是540±10、500±10和520±10 K. 均方位移、键参数和回转半径的变化趋势与势能和比热的变化一致. 通过拟合均方位移得到了Kohlraush-William-Watts弛豫法则中的弛豫时间和伸缩参数,计算表明在高温区域弛豫时间和温度之间遵循标准阿伦尼乌斯关系.