金属Cu熔化结晶过程的分子动力学模拟

采用常温、常压分子动力学模拟技术,研究了在周期性边界条件下,由８６４个Ｃｕ原子构成的模型系统的熔化、结晶过程。原子间相互作用势采用ＥＡＭ势。模拟结果表明：在连续升温过程中,金属Ｃｕ在１５２０Ｋ熔化;以不同的冷速进行冷却,在较慢冷却条件下,液态Ｃｕ在１０１０Ｋ结晶;当冷速较快时,液态Ｃｕ形成非晶态。分析了升降温过程中熔体偶分布函数、原子体积、能量、ＭＳＤ随温度的变化特征。     

冷却过程中Pd_(923)团簇的结构转变研究

本文利用分子动力学模拟方法,研究了钯团簇在不同冷却条件下形成晶体及非晶的过程.利用平均原子体积、双体分布函数、键对分析和键序参数方法研究了微观局域结构随温度的变化关系.研究发现:在50 K/ps冷却过程中,液态Pd923团簇在1000 K发生玻璃化转变,在100 K下形成非晶结构;而在0.1K/ps冷却过程中,液态Pd923团簇发生结晶,并最终形成六角密排(hcp)晶体结构.     

冷却过程中Pd923 团簇的结构转变研究

本文利用分子动力学模拟方法, 研究了钯团簇在不同冷却条件下形成晶体及非晶的过程. 利用平均原子体积、双体分布函数、键对分析和键序参数方法研究了微观局域结构随温度的变化关系. 研究发现：在50 K/ps冷却过程中,液态Pd923团簇在1000 K发生玻璃化转变,在100 K下形成非晶结构; 而在0.1 K/ps冷却过程中,液态Pd923团簇发生结晶,并最终形成六角密排（hcp）晶体结构。     

二元液态金属Cu-Ni和Ag-Cu凝固过程的分子动力学模拟研究

用Quantum Sutton-Chen多体势对Ag6Cu4和CuNi液态金属凝固过程进行了分子动力学模拟研究.在冷却速率2×1012到2×1014K/s范围内,CuNi总是形成fcc晶体结构,而Ag6Cu4总是形成非晶态结构.考虑到CuNi及AgCu中原子半径之比分别为1.025和1.13,那么模拟结果证实了原子的尺寸差别是非晶态合金形成的一个主要影响因素.此外采用键对及原子多面体类型指数法对凝固过程中微观结构组态变化的分析,不但能说明二十面体结构在非晶态合金形成和稳定性中所起的关键作用,又有助于对液态金属的凝固过程、非晶态结构特征的深入理解.     

热镀铜层冷凝过程的分子动力学模拟

采用常温、常压分子动力学模拟方法和FS(Finnis Sinclair)势 ,研究了在周期性边界条件下由 5 0 0个原子构成的液态Cu模型系统的凝固过程 ,考察了不同降温速率下Cu的凝固行为 ,得到了不同温度、不同冷却速率下Cu的双体分布函数 ;采用HA键型指数法统计了各种小原子团在不同温度下所占比例 ,采用键取向序分析了体系降温全过程的局域取向对称性 ,得到原子体系微观结构组态变化的重要信息 ;最后 ,利用能量分析的方法对体系微观结构的变化进行了说明 ,给出了液态Cu冷凝过程中微观结构转变的重要信息 .     

用FS多体势模型模拟金属铜的冷却过程

采用常温、常压分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Cu模型系统的凝固过程,考察了不同降温速率下液态Cu的凝固行为.模拟结果很好地重现了实验值.模拟中原子间作用势采用FS势,结构分析采用双体分布函数、对分析技术、内能、均方位移等方法,得到了原子体系微观结构组态变化的重要信息,并利用能量分析的方法对体系微观结构的变化进行了说明.     

Ti75Al25合金微观结构演变的分子动力学模拟

本文利用分子动力学模拟方法, 研究了液态Ti75Al25合金在不同冷却条件下形成晶体及非晶的过程(Q1:1.0×1013 Ks-1, Q2: 1.0×1011 Ks-1). 利用平均原子体积、双体分布函数、键角分布函数、键对分析和Voronoi多面体方法研究了微观局域结构随温度的变化关系. 研究发现：在Q1冷却过程中,液态Ti75Al25合金在1000 K发生玻璃化转变,形成非晶结构; 而在Q2冷却过程中,液态Ti75Al25合金发生结晶,并最终形成hcp晶体结构。     

纯铝熔体微观结构演变及液固相关性研究…

对液态Ａｌ在不同冷速下的微观结构及其转变机制进行了分子动力学模拟,模拟采用紧束缚势,得到了不同温度、不同冷速下,Ａｌ的双体分布函数;采用ＨＡ键型指数法统计了各种小原子团在不同温度下所占比例,得到原子组态变化的重要信息．结果表明,在冷却速率较慢时,液态金属Ａｌ最终形成晶态,当冷却速率较快时,液态Ａｌ最终形成非晶态;液态金属中的键对是液态Ａｌ的基本构成单元,液态Ａｌ在形成晶体时,１４２１,１４２２键对起非常重要的作用;而１５５１,１５４１键对对非晶的形成有重要的影响 关键词：     

分子动力学模拟纯镁熔体凝固过程中结构演化

采用分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Mg模型系统的凝固过程,分别考察了在5×10^14 K/s、5×10^13 K/s、1×10^13 K/s 、1×10^12 K/s的冷却速率下液态Mg熔体的凝固行为。模拟结果很好地重现了实验值。模拟中原子间作用势采用FS势,结构分析采用径向分布函数、均方位移、系统总能量分析、H-A键对分析技术等方法。结果表明,当冷却速率为5×10^14 K/s时,系统形成以1541键对为主的非晶态结构;当冷却速率分别为5×10^13 K/s、1×10^13 K/s、1×10^12 K/s时,系统形成以1421、1422键对为主的hcp晶态结构;另外,在快速冷却形成非晶的过程中,大部分bcc结构被保留下来,而在慢冷形成晶态的过程中,大部分bcc结构最终演化形成了hcp结构。     

Ti75Al25合金微观结构演变的分子动力学模拟

本文利用分子动力学模拟方法,研究了液态Ti₇₅Al₂₅合金在不同冷却条件下形成晶体及非晶的过程(Q1:1.0×10¹³K Ks^-1,Q2:1.0×10¹¹Ks^-1).利用平均原子体积、双体分布函数、键角分布函数、键对分析和Voronoi多面体方法研究了微观局域结构随温度的变化关系.研究发现:在Q1冷却过程中,液态Ti₇₅A1₂₅合金在1000 K发生玻璃化转变,形成非晶结构;而在Q2冷却过程中,液态Ti₇₅Al₂₅合金发生结晶,并最终形成hcp晶体结构.     

On the nature of plastic strain localization in solids

Theoretical and experimental investigation is performed into the relation between plastic strain localizations of different scale in solids and the respective stress concentrators arising in the surface layer and at internal interfaces. It is found that localized plastic flow of any kind may form and propagate only under strongly nonequilibrium conditions in the zones of normal tensile stress. In the presence of excessive atomic volume, virtual nodes of a structure with higher energy emerge in the space of interstitials and a local structural transformation occurs via collective atom-vacancy configuration excitations. It is concluded that the nature of the plastic flow localization should be described on the basis of representation of strained solid as a multilevel system.     

纳米多晶铜微观结构的分子动力学模拟

基于EAM镶嵌原子势函数,采用分子动力学模拟了零温下纳米多晶铜的微观结构.首先用Voronoi几何方法构造了5个纳米多晶铜数值模型,在300K弛豫50ps并退火至0K.然后分析零温下弛豫模型的径向分布函数、原子能量、配位数、原子Voronoi体积、以及本征应力分布 关键词： 纳米多晶铜 微观结构 分子动力学     

高Q腔中原子内态布居对原子平移运动的影响

基于原子作双光子共振跃迁的原子－场缀饰态，讨论了驻波腔场中两能级原子的量子化平移运动与原子内态布居间的相互影响，结果表明原子平移运动敏感地依赖于原子的内态布居，特别当原子处于两内态等权重同相位叠加态时，平移运动呈现出很稳定的特征。     

铝丝阵Z箍缩辐射产生机理初步研究

利用一维非平衡辐射磁流体力学程序研究了铝丝阵内爆过程中的能量转化规律和辐射产生机理.细致讨论了Z箍缩过程中脉冲功率驱动器电磁能馈入等离子体,等离子体动能转化为内能以及通过一系列原子过程电子内能转化为X射线辐射的能量转化机理.结合离子布居信息深入分析了Z箍缩过程中的辐射产生机理.结果表明,在内爆压缩阶段,电离和激发过程占优,线辐射占据总辐射的绝大部分.在滞止时,离子大都处于裸核离化度,连续谱辐射达到峰值.在滞止附近,线辐射出现两个峰值.在膨胀过程中,光电复合过程优于三体复合,线辐射占总辐射的份额逐渐下降.     

原子-场强度相关耦合时原子质心平移运动与内态布居的关系

基于原子与腔场共振相互作用及原子-场缀饰态,讨论了驻波腔场中两能级原子与场耦合强度相关时的原子质心的量子化平移运动对原子内态布居间的相互影响。结果表明原子平移运动敏感地依赖于原子的内态布居。特别地,当原子处于两内态等权重同位相迭加态时,平移运动呈现出很稳定的特征。     

力和扩散机理下外延形貌的演化分析

本文提出了一个新的基于扩散界面的相场模型来描述外延生长中岛的形核、生长及熟化过程. 该模型同时考虑了弹性场、表面能、沉积、扩散、解吸和能量势垒等热力学及动力学过程对表面纳米形貌的影响. 采用经典的BCF模型来描述生长中的扩散形核过程, 而采用一个新的包含弹性应变能的自由能函数, 通过变分得到一个描述多层岛生长的相场方程, 该方法可以有效地描述外延生长中复杂的外延形貌. 采用有限差分格式对非线性耦合方程组进行求解. 数值结果显示, 该模型可以真实地再现外延生长中多层岛结构(即山丘状形貌)的演化过程, 模拟结果与已有实验结果一致. 同时模拟了生长过程中随外延形貌演化而形成的复杂生长应力, 研究表明, 在生长过程中, 岛中存在着复杂的应力分布, 且在岛边界处应力达到局部最大, 这与实验结果定性一致. 此外, 本文的重要发现是, 外延生长中的应力演化明显地影响原子的扩散过程, 当应力存在时, 外延结构变化较无弹性场时变快. 该项研究对理解外延生长中各物理机理的协同作用有重要的指导意义.     

Dynamics of moving interacting atoms in a laser radiation field and optical size resonances

The forces acting on interacting moving atoms exposed to resonant laser radiation are calculated. It is shown that the forces acting on the atoms include the radiation pressure forces as well as the external and internal bias forces. The dependences of the forces on the atomic spacing, polarization, and laser radiation frequency are given. It is found that the internal bias force associated with the interaction of atomic dipoles via the reemitted field may play an important role in the dynamics of dense atomic ensembles in a light field. It is shown that optical size resonances appear in the system of interacting atoms at frequencies differing substantially from transition frequencies in the spectrum of atoms. It is noted that optical size resonances as well as the Doppler frequency shift in the spectrum of interacting atoms play a significant role in the processes of laser-radiation-controlled motion of the atoms.     

On the influence of the atomic electrons on theγ-decay of U-235m

Theγ-decay probability is represented by a perturbation expansion, the higher-order correction terms implying manifold multiple-interactions between nucleus and electromagnetic field, but also between field and atomic electrons (virtual intermediate processes). The energy conservation applies only to the initial and final states of the system nucleus/field/electrons, thus the virtual processes may be resonant and nonresonant. As regards the virtual intermediate processes for theγ-decay, the present paper includes generalized virtual internal conversion (IC) processes together with theγ-quantum emission by virtual electron transitions. The intermediate electron states belong to the continuous as well as to the discrete spectrum. By reason of the extraordinarily favoured real IC of U-235m (73 eV; E3) the corrections mentioned yield contributions to theγ-decay constant to such a degree (factor 1.5×10⁵) that theγ-decay takes place essentially owing to the mere presence of the atomic electrons. Therefore the IC coefficient amounts to 3.2×10¹⁵ instead of 4.8×10²⁰ in usual approximation.     

Investigation on ultrasonic volume effects: Stress superposition,acoustic softening and dynamic impact

Conventional high power ultrasonic vibration has been widely used to improve manufacturing processes like surface treatment and metal forming. Ultrasonic vibration affects material properties, leading to a flow stress reduction, which is called ultrasonic volume effect. The volume effect contains multi-mechanisms such as stress superposition due to oscillatory stress, acoustic softening by easier dislocation motion and dynamic impact leading to extra surface plastic deformation. However, most researches ignored the stress superposition for the convenience of measurement, and few studies considered ultrasonic dynamic impact since the relatively low ultrasonic energy in macro scale. The purpose of this study is to investigate the characteristics and mechanisms of different ultrasonic volume effects in micro-forming. A 60 kHz longitudinal ultrasonic-assisted compression test system was developed and a series of ultrasonic-assisted compression tests at different amplitudes on commercially pure aluminum A1100 in micro-scale were carried out combining the surface analysis by SEM, EDX and micro-hardness test. Three different ultrasonic volume effects, stress superposition, acoustic softening and dynamic impact, were confirmed in the ultrasonic-assisted compression tests. In order to quantitatively predict stress superposition, a hybrid model for stress superposition is developed considering the elastic deformation of experimental apparatus in practice, the evolution of the modeling results fitted well with the experimental results. With low ultrasonic amplitude, stress superposition and acoustic softening occurred because vibrated punch contacted with the specimen all the time during compression. However, with higher amplitude, due to the extra surface plastic deformation by larger ultrasonic energy, forming stress was further reduced by the ultrasonic dynamic impact. A possible method to distinguish the effects of dynamic impact and acoustic softening is to analyze the waveform of the oscillatory stress in the process. In the case of ultrasonic dynamic impact effect, a higher amount of oxidation was observed on the specimen surface, which could be the result of local heating by surface plastic deformation and surface friction when the vibrated punch detached from the specimen. The findings of this study provide an instructive understanding of the underlying mechanisms of volume effects in ultrasonic-assisted micro-forming.