Ti纳米粒子熔化与凝结的原子尺度模拟

本文采用基于嵌入原子势的分子动力学方法模拟研究了不同尺寸Ti纳米粒子在熔化与凝结过程中的原子堆积结构变化.温度变化过程中对Ti纳米粒子中原子平均能量、对分布函数、键对和比热容的计算结果表明,粒子尺寸和温度变化方式对粒子的结构转变具有重要影响.小尺寸Ti粒子更易于形成二十面体构型.随着Ti纳米粒子粒径的增大,室温下粒子趋于保持初始密排六方的堆积结构.升温过程中,大粒径的纳米粒子内出现HCP向BCC的部分结构转变,导致HCP和BCC结构共存现象.大粒径粒子的熔化与体相材料相似,具有一个熔化温度.熔融粒子降温时,纳米粒子内部原子发生熔融态→BCC→HCP堆积结构的转变,且凝结温度较熔化温度滞后.该原子尺度的模拟提供了可用经典理论估算Ti粒子熔化所需能量的临界尺寸.     

Fe基体中包含Cu团簇的Fe-Cu二元体系在升温过程中结构变化的原子尺度计算

采用基于嵌入原子方法的分子动力学方法模拟了具有体心立方晶格结构的Fe基体中包含小尺寸Cu纳米粒子的Fe-Cu二元体系在升温过程中的原子堆积结构变化.进行了Cu原子均方位移、Cu原子对分布函数和原子的径向密度分布函数的计算,并对纯Cu原子区、Fe-Cu界面区和纯Fe基体区的分区域原子堆积结构进行了分析.结果表明,Fe基体内Cu团簇的尺寸及其在Fe基体内所能占据区域的大小,对不同温度下的Cu团簇内原子堆积结构及Fe基体的原子堆积结构具有影响.升温过程中不同尺寸受基体约束Cu团簇对Fe基体结构改变的影响表现出很大差异.对于Fe_(bulk)-Cu_(135)体系,基体的应变临近Fe-Cu界面区,同时在团簇中间的基体区域出现大量空位缺陷和应变集中区;对于Fe_(bulk)-Cu_(141)体系,随温度升高,基体中出现的应变区域表现为小尺寸、数量多向大尺寸、小数量的变化.     

Cu_(87)团簇在升温与急冷过程中结构变化的原子尺度模拟

本文采用基于嵌入原子法的正则系综分子动力学方法在原子尺度上计算了包含87个原子的Cu87金属团簇在连续升温和急冷降温时的结构演化过程.根据原子平均势能、对分布函数、原子堆积结构和主要原子键对数目随温度的变化表明,温度的不同极大地影响团簇内的原子堆积结构.在升温过程中,随着温度的升高,团簇内原子堆积结构出现由密排六方、二十面体直到无序堆积的变化.在急冷降温过程中,随着急冷温度的降低,团簇内出现一定数量的二十面体和面心立方局域结构、数量不一的HCP,FCC和二十面体局域结构,直到急冷温度较低时的一定数量的二十面体局域结构.     

Cu87团簇在升温与急冷过程中结构变化的原子尺度模拟

本文采用基于嵌入原子法的正则系综分子动力学方法在原子尺度上计算了包含87个原子的Cu87金属团簇在连续升温和急冷降温时的结构演化过程。根据原子平均势能、对分布函数、原子堆积结构和主要原子键对数目随温度的变化表明,温度的不同极大地影响团簇内的原子堆积结构。在升温过程中,随着温度的升高,团簇内原子堆积结构出现由密排六方、二十面体直到无序堆积的变化。在急冷降温过程中,随着急冷温度的降低,团簇内由出现的一定数量的二十面体和面心立方的局域结构、数量不一的HCP,FCC和二十面体局域结构,直到急冷温度较低时的一定数量的二十面体局域结构。     

熔融TiAl合金纳米粒子在TiAl(001)基底表面凝结过程中微观结构演变的原子尺度模拟

采用基于嵌入原子方法的分子动力学方法模拟了附着于TiAl合金(001)面的TiAl合金纳米粒子在不同温度下的原子堆积结构演变. 在模拟中, 熔融态(1500 K)的纳米粒子先被放置在温度分别为1100, 1000, 900, …, 200和100 K的基体(001)面, 随后急冷降温至基体温度. 通过逐层分析粒子内和基体表面的原子排列情况, 发现温度主要影响粒子内的原子堆积结构. 当基体温度很高时, 粒子内除了靠近基体的几个原子层外, 其他区域内均未形成有序的原子堆积结构. 随基体温度降低, 粒子内大部分原子逐渐形成了有序的原子堆积结构, 且粒子内出现了一个以基体(001)晶面为底面、以基体[101], [101], [011], [011]晶向为轴的近四棱锥形内区域, 此区域内外的原子均呈有序排列, 但原子面的取向不同, 因而形成了明显的界面. 随基体温度进一步降低, 这个内区域仍然存在但其体积不断减小, 同时在纳米粒子顶部有越来越多的原子再次呈现无序排列, 使此内区域愈加难以辨别.     

四能级原子相干系统的探讨

对N型四能级原子与光场相互作用的原子相干效应进行了理论计算,讨论了能级衰减率、激光线宽以及基态间的驰豫对原子相干效应的影响。原子第四能级的衰减率、激光线宽以及基态间驰豫增大,原子相干性将会减弱。     

立方铂纳米粒子的形状变化与熔化特性的分子动力学研究

采用分子动力学方法结合嵌入原子多体势,对立方铂纳米粒子的热稳定性进行了模拟研究.计算结果表明,立方纳米粒子在升温过程中首先转变为由{111}和{100}面所构成的十四面体,然后再转变为球形,最后熔化为液态.通过计算立方铂钠米粒子的统计半径,发现形状转变温度在1250 K左右.尽管形状不同,立方纳米粒子和球形纳米粒子的熔点是相同的. 关键词： 纳米粒子 热稳定性 分子动力学     

铂纳米粒子热稳定性的原子级模拟研究

本文采用分子动力学结合嵌入原子多体势,模拟了铂纳米粒子在升温过程中的热稳定性和熔化机制,并利用共近邻分析方法分析了它的微结构演化过程。模拟的结果表明：铂纳米粒子的熔点明显低于体材料的熔点;由于表面层原子的结合力较弱,在升温过程中表面会首先出现预熔;纳米粒子的熔化是从表面层开始的,并随着温度的升高,熔化的表面层会逐渐向内部扩展,最终导致纳米粒子整体转变为液态结构;当温度低于表面预熔温度时,纳米粒子保持良好的晶态结构。     

Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

应用基于嵌入原子方法的分子动力学计算研究了Cu57和Cu58团簇在升温过程中变为熔体的结构演化过程．两个团簇在熔化时表现出不同的结构变化行为,进而影响到它们能量变化的差异．在升温时,团簇不同区域的原子局域结构变化由原子密度分布函数确定．模拟表明,即使对于这两个仅相差一个原子的小尺寸团簇,结构变化也敏感于团簇的尺寸．     

嵌入原子势计算FCC金属的声子谱与表面驰豫

给出一个简单解析的嵌入原子势模型。该模型被用于计算ＦＣＣ金属的声子谱,表面驰豫,结构稳定性和总能曲线,计算结果与实验及更高水平的计算结果进行了比较。     

Model of heating and ignition of conductive polydisperse powder in electrostatic discharge

Heating of a conductive polydisperse powder by electrostatic discharge (ESD) is modelled numerically. Powder packing is described using a discrete element model; powder resistance is defined by geometry of particle contacts and properties of plasma produced by electrical breakdown between neighbour particles. A set of parametric calculations in combination with experimental data is used to determine necessary adjustable model parameters. The model predicts the temperature for each powder particle resulting from its heating by the ESD current. Location and packing of individual particles within the powder affects greatly their achieved temperatures and thus the likelihood of ignition. Consistently with experiments, a trend showing that smaller particles are generally heated to higher temperatures at a given ESD energy is detected for coarser powders; this trend becomes less clear for finer powders with particle sizes less than the breakdown distance given by the Paschen curve in air. Comparison of the experimental data and calculations suggests that the transition from single particle to cloud combustion occurs when the distance between the particles ignited by ESD becomes close to the flame size for the individual burning particle. This distance, inversely proportional to the number of ignited particles, is primarily determined by the ESD energy.     

准静态颗粒介质的弹性势能弛豫分析

颗粒体系是典型的多体相互作用体系, 具有多重的能量亚稳态. 对于准静态颗粒体系, 引入构型颗粒温度T_c描述弹性势能涨落. 本文认为平衡的体系具有一定的构型颗粒温度T_a, 其量值反映了其结构特征. 当外界扰动激发的构型颗粒温度超出T_a时, 产生不可逆过程. 通过对应力松弛过程的分析, 发现(T_c-T_a)激发了弹性弛豫, 且(T_c-T_a)越大则松弛过程中应力变化越大, 最终构型颗粒温度T_c→T_a时,宏观应力松弛结束,体系达到新的能量亚稳态.     

Fluctuating topological defects in 2D liquids: heterogeneous motion and noise

We measure the defect density as a function of time at different temperatures in simulations of a two-dimensional system of interacting particles. Just above the solid to liquid transition temperature, the power spectrum of the defect fluctuations shows a 1/f signature, which crosses over to a white noise signature at higher temperatures. When 1/f noise is present, the 5-7 defects predominantly form stringlike structures, and the particle trajectories show a 1D correlated motion that follows the defect strings. At higher temperatures this heterogeneous motion is lost.     

Investigation into the dielectric relaxation of vinylidene fluoride copolymers with hexafluoropropylene

Four relaxation processes and one ferroelectric-paraelectric phase transition are revealed in vinylidene fluoride-hexafluoropropylene copolymers with different ratios of the components in the temperature range from ?100 to 150°C. The relaxation process occurring at the lowest temperature is associated with the local mobility of the chains, whereas the relaxation process at a higher temperature is due to micro-Brownian motion of segments in the amorphous phase in the glass transition range. A smeared relaxor phase transition from the polar modification of the α phase of vinylidene fluoride units to the paraelectric phase is observed in the temperature range 50–70°C. At higher temperatures, there occurs an intensive relaxation process that can be attributed to space-charge relaxation or manifestation of the normal relaxation mode.     

Irreversible structural relaxation in a bulk Pd-Cu-Ni-P metallic glass

The evolution of the shear modulus and the damping decrement during irreversible structural relaxation in a bulk Pd₄₀Cu₃₀Ni₁₀P₂₀ metallic glass in a temperature range below the glass transition temperature has been studied with an inverse torsion pendulum at a frequency of ～25 Hz. It is shown that the irreversible relaxation can be recovered via quenching from temperatures above the glass transition temperature. The spectrum shape, the characteristic activation energies, and the attempt frequencies of the irreversible structural relaxation are estimated.     

The re-entrant cholesteric phase of DNA

The character of packing of double-stranded DNA molecules in particles of liquid-crystal dispersions formed as a result of the phase exclusion of DNA molecules from aqueous salt polyethylene glycol solutions has been estimated by comparing the circular dichroism (CD) spectra of these dispersions recorded at different osmotic pressures and temperatures. It is shown that the first cycle of heating of dispersion particles with hexagonally packed double-stranded DNA molecules leads to the occurrence of abnormal optical activity of these particles, which manifests itself in the form of a strong negative CD band, characteristic of DNA cholesterics. Moreover, subsequent cooling is accompanied by a further increase in the abnormal optical activity, which indicates the existence of the “hexagonal → cholesteric packing” phase transition, controlled by both the osmotic pressure of the solution and its temperature. The result obtained can be described in terms of “quasi-nematic” layers composed of orientationally ordered DNA molecules in the structure of dispersion particles. There are two possible ways of packing for these layers, which determine their hexagonal or cholesteric spatial structure. The second heating → cooling cycle confirms these results and is indicative of possible differences in the packing of double-stranded DNA molecules in the hexagonal phase, which depend on the osmotic pressure of the solution.     

The effects of oxygen concentration and gas temperature on coal stream ignition and particle surface temperature in reducing-to-oxidizing environments

In the near-burner region of pulverized coal burners, two zones exist, with very different oxygen concentrations. The first zone is a locally reducing environment, caused by the fast release of volatiles from a region of dense coal particles, and the second zone, which is surrounding the first zone, is a hot oxidizing environment. The transition of coal particles from the reducing zone to the oxidizing zone affects early stage coal combustion characteristics, such as devolatilization, ignition and particle temperature history. In this work, we used a two-stage Hencken flat-flame burner to simulate the conditions that coal particles experience in practical combustors when they transition from a reducing environment to an oxidizing environments. The composition of the reducing environment was chosen to approximate that of a typical coal volatile. Three oxygen concentrations (5, 10 and 15 vol%) in the “ambient” oxidizing environment were tested, corresponding to those at different distances downstream from a commercial burner. The corresponding gas temperatures for the oxidizing environments were adjusted for the different oxygen concentrations such that the “volatile” flame temperatures were the same, as this is what would be expected in a commercial combustor. High speed videography was used to obtain the ignition characteristics, and RGB color pyrometry was used to measure particle surface temperatures. Two different sizes of coal particles were used. It is found that when particles undergo a reducing-to-oxidizing transition at high temperatures, the particles are preheated such that the critical factor for ignition delay is point at which the particle is in the presence of oxygen, not the concentration of oxygen. The ignition delay of large particles is found to be 53% longer than that of small particles due to their higher thermal mass and slower devolatilization. The oxygen concentration in the ambient have a negligible effect on early-stage particle temperatures.     

Creep strain recovery of Fe-Ni-B amorphous metallic ribbon

Creep strain recovery and structural relaxation of the amorphous metallic glass Fe₄₀Ni₄₁B₁₉ after longtime loading at different annealing temperatures below the glass transition temperature have been studied using anisothermal differential scanning calorimetry (DSC) and dilatometry (TMA). It has been demonstrated that structural relaxation effects depend on the stress-annealing temperature of the amorphous ribbon. The structural relaxation states of the amorphous ribbon annealed at different temperatures under and without applied stress have been compared. The activation energy spectra were calculated from the anisothermal dilatometric measurements using the modern method based on the Fourier transformation technique. The influence of the annealing temperature on the shape of creep strain recovery spectra has been analyzed.      

Influence of the demagnetizing factor on the magnetization of an ensemble of Stoner-Wohlfarth particles

The influence of the demagnetizing factor on the coercivity of a sample of oriented uniaxial Stoner-Wohlfarth particles is investigated in the approximation of a relaxation model with a self-consistent determination of the demagnetization field. The demagnetizing field is shown to change the particle magnetization reversal conditions and to reduce the blocking temperature and coercivity, for which, despite allowance for the demagnetizing field, the Neel-Brown relation holds. It is also shown that under the demagnetizing field, the internal magnetic field in which the particles are located is not stationary but varies with time concordantly with the time sweep of the temperature during magnetization in a constant external field after zero-field cooling (ZFC). Nonstationarity of the internal field in the ZFC regime causes the interval of transition temperatures of the ensemble particles from a blocked state to a state with equilibrium magnetization to increase.     

Self-assembly of particles for densest packing by mechanical vibration

It is shown that by properly controlling vibrational and charging conditions, the transition from disordered to ordered, densest packing of particles can be obtained consistently. The method applies to both spherical and nonspherical particles. For spheres, face centered cubic packing with different orientations can be achieved by monitoring the vibration amplitude and frequency, and the structure of the bottom layer, in particular. The resultant force structures are ordered but do not necessarily correspond to the packing structures fully. The implications of the findings are also discussed.