Hamaker均质材料假设修正

Hamaker三个假设条件是用连续方法解离散问题的理论基础.根据Hamaker三个假设条件，利用连续方法计算两个原子之间的相互作用力，发现作用力同经典的Lennard-Jones势所反映的作用力不一致.通过分析得出Hamaker均质材料假设条件仅适用于微观物质间距较大的范围以及数字密度随间距变化的结论；推导出数字密度随间距变化的表达式，修正了Hamaker提出的用连续方法计算微观物质间相互作用力的表达式.最后对Hamaker常数进行分析，得出Hamaker常数本身就是随物质间距变化的结论，从而对目前存在的 关键词： Hamaker假设 数字密度 Hamaker常数 Lennard-Jones势     

Hamaker连续介质假设分析

针对Hamaker理论在工程实际中存在的问题,从物质结构出发分析晶体结构,发现晶体结构存在空隙,Hamaker连续介质假设不成立.为实现介质的连续性,根据物质结构理论,提出体心立方体和面心立方体的Wigner-Seitz密实拼构模型.通过分析双Wigner-Seitz模型同经典Lennard-Jones势,推导出Hamaker介质修正系数,对Hamaker可加性假设和均质材料假设进行了修正,同时修正了Hamaker提出的用连续方法计算微观物质间相互作用力的表达式,对斥力进行了分析,将微观连续介质的应用范围 关键词： Hamaker假设 Wigner-Seitz模型 Lennard-Jones势 微观连续介质     

Casimir力、Hamaker力及黏附“突跳”研究

针对微观黏附中出现的"突跳"问题,建立了正弦分布粗糙面黏附模型;基于Casimir效应推导出Casimir力表达式;基于Wigner-Seitz微观理论,推导出包含斥力项的Hamaker力表达式;经过对黏附过程数值仿真,发现存在两个"突跳"过程,曲线存在两个拐点,而非目前研究所得的单个"突跳"过程;仿真结果同相关实验对比,结果符合较好.从而为微纳器件检测和原子分子操纵等提供理论基础.     

微机械纳米接触连续方法的建模和计算

为解决微机械中"微碰撞"、"纳米接触"问题,建立了纳米接触的刚性球-面模型,根据Hamaker3个假设和Lennard Jones势,利用连续方法推导出球同平面第1和第N层原子之间的作用力表达式,仿真出粘着力同原子层之间的关系,得出影响纳米接触的主要原子为接触区域少数几层原子的结论,从而为纳米接触、纳米摩擦的进-步研究提供理论基础.     

Wigner-Seitz模型微观连续性分析

针对Wigner-Seitz单元模型同微观连续介质理论体积无限小的连续性矛盾,通过比较面心立方体和体心立方体双Wigner-Seitz单元和经典Lennard-Jones双原子势函数之间引力（长程力）和斥力（短程力）的相对误差,发现当双Wigner-Seitz模型相互重合一半后,相对误差仍满足工程要求;将Wigner-Seitz模型同离散模拟法计算得到的铝单原子球-面作用力结果相比较,两者结果符合;根据Wigner-Seitz模型,建立包含黏附的数字微镜（DMD）动力方程,仿真并同试验结果比较;从而得到Wigner-Seitz模型满足微、纳技术工程分析中微观连续性要求的结论,为微、纳技术的研究提供理论基础. 关键词： Wigner-Seitz模型 微观连续介质 Lennard-Jones势     

用力定理计算hcp-WC的基态性质

本文用Kohn-Sham局域密度泛函理论与力定理,在线性丸盒轨道原子球(LMTO-ASA)近似下,计算了hcp-WC的基态性质,包括平衡晶格常数a,体模量B和纵声波速率v。计算结果与实验值对比表明,晶格常数的误差小于10％,讨论了原子球半径比δ的不同选择方案对计算结果的影响。由电子分波压力随晶格常数的变化,分析了hcp-WC的键合特性。 关键词：     

介质腔中场-原子作用系统密度算符间距的演化

利用密度算符间距的概念,关注克尔介质腔中非关联双模相干态光场与V形三能级原子相互作用系统中两子系统(原子和光场)间的信息差异,通过数值计算、图形分析,讨论了不同的原子初始态和克尔效应对系统以及子系统密度算符间距的时间演化特性的影响,结果表明:首先,当不存在克尔介质时,无论原子初始处于哪种状态,系统和原子密度算符间距的振荡均呈现崩塌、复原现象.其次,随着克尔效应的增强,(1)原子初始态为激发态时,系统中原子和光场密度算符间距的演化曲线呈现周期性变化,且克尔效应越强周期性越明显;(2)原子初态为基态时,原子间距的演化曲线逐渐变成一条直线,原子末态几乎不随时间变化,处于稳态,光场间距的演化曲线在不断振荡.最后,激发态和基态原子两种情况下,随着克尔效应的增强,原子间距的值越来越小,即原子末态离初态愈来愈"近",表现了克尔介质的态囚禁效应;光场间距的值增大,即光场末态离初态越来越"远";系统间距的演化曲线保持在1,即在正交态附近振荡.     

B2-NiAl纳米薄膜厚度对其弹性性能影响的模拟研究

本文应用分子动力学(MD)技术和改进分析型嵌入原子模型(MAEAM)研究B2-NiAl纳米薄膜有关弹性性能的尺寸效应和表面效应. 首先计算块体B2-NiAl合金的弹性性能和该类薄膜的厚度尺寸对其表面能的影响, 发现块体B2-NiAl薄膜的弹性性能与已有的实验和理论计算结果接近, 而薄膜表面能仅与表面原子组分有关, 基本不受其厚度尺寸的影响. 在此基础上, 重点研究了纳米薄膜的弹性性能随其厚度尺寸变化关系, 发现所有纳米薄膜弹性性能都随其尺寸增加而呈指数变化, 并受表面原子组分调控. 并进一步分析尺寸影响纳米薄膜弹性性能的内在机理, 发现纳米薄膜的晶面间距偏离和表面是影响其弹性性能随尺寸变化的主要因素, 并与以前实验和理论研究结果相符合.     

耗散腔中多光子J-C模型中的密度算符间距

研究了腔场存在相位耗散时多光子J-C模型中光场、原子和系统的密度算符间距;讨论了原子初始态、光场强度以及腔场耗散系数对密度算符间距的影响;且比较了不同跃迁光子数下体系的密度算符间距.结果发现:①密度算符间距与原子的初始态密切相关.②光场和系统的密度算符间距在耗散腔中作减幅周期振荡最终达到稳定,达到稳定所需时间随腔的耗散系数增大而缩短;而原子的密度算符间距与腔的耗散无关.③随着光场初始强度的增加,光场和系统与各自初始态的偏离程度增大.④对于双光子跃迁,当腔场存在相位损耗时光场和系统的密度算符间距仍作减幅周期振荡,原子仍周期性的回到纯态.但由于光场与原子的纠缠和退纠缠速率加快,密度算符间距在每个周期内振荡加剧.     

δ介子对确定K介子有效质量的影响

运用密度相关的平均场理论,分析了耦合常数随密度的变化及其对核子有效质量的影响.尤其引入δ介子后,质子和中子的同位旋效应得到体现,使非对称核物质中质子和中子的有效质量出现差别,从而对标量密度产生影响.利用含δ介子密度相关的相对论平均场理论,计算了在对称和非对称核物质中标量密度ρ_S和矢量密度ρ_B的关系,并由此研究了K介子有效质量随核物质密度的变化,分析了密度相关的耦合常数以及核物质非对称参数对K介子有效质量产生影响的大小,并与在耦合常数不依赖于核物质密度的情况下进行了比较.     

Oscillations of the density of atoms in the vicinity of symmetrical grain boundaries in metals

Oscillatory atomic relaxation in symmetrical grain boundaries in metals is investigated by molecular-dynamics methods. It is found that the density of atoms varies nonmonotonically in various metastable grain boundaries and that the amplitude, period, and character of damping of the oscillations are virtually the same in these boundaries. A continuum model is proposed for surface layer deformation produced by linear distributed forces and is shown to adequately describe oscillatory grain-boundary relaxation.     

Radiative transfer through carbon ablation layers

The composition, emittance, and transmittance of carbon plasmas have been calculated for temperatures of 3000 and 5000°K, thicknesses from 0.01 to 1.0 cm, and pressures from 0.1 to 10.0 atmospheres. The carbon plasmas are assumed to be isothermal and in local thermodynamic equilibrium. The radiation includes molecular bands, atomic lines, and continuum processes. The calculations consider molecular carbon molecules, atomic and singly ionized carbon atoms, and electrons. The emittance and transmittance results are applied to a simple model of the ablation layer in the stagnation shock layer for two cases: (1) Jupiter entry and (2) Earth entry. The results show that the molecular carbon bands are most effective in blocking the high-energy stagnation shock layer radiation when the ablation shock-layer temperature is low. For high ablation-layer temperatures, the photoionization process in atomic carbon becomes very effective in reducing the radiation to the vehicle.     

Influence of the glass-to-plasma boundary layer in a t-tube on continuum radiation

A possible influence of a boundary layer between the plasma and a shock tube wall on the Paschen continuum intensities has been checked for a simple boundary-layer model. The results show that the measured continuum intensities, with a boundary layer thinner than 1 mm, may differ appreciably from intensities measured when the thickness of the boundary layer is negligible. It has also been shown that there is a temperature for every electron density when the continuum intensity is independent of the boundary-layer thickness provided it is small compared with the plasma radius.     

Resonant two-photon ionization with high-order continuum states

In this paper,the resonant two-photon ionization of atoms with high-order con-tinuum state is studied.It's found that the C-C coupling among the continuum states enhancesthe two-level atomic Rabi oscillation,and the direct transition from the intermidiate excitedstate to the continuum weakens the Rabi oscillation.Therefore the photoelectron energy spec-tra and the population are changed.     

Cluster methods to study the electronic structure of condensed matter

Multiple scattering techniques have been used to study the electronic states (core and continuum states) of condensed matter. The electronic density of states, total energies, charge and spin densities are computed self consistently. The electronic and magnetic properties of the materials are evaluated from this results. The model material is a finite cluster of atoms immersed in the spherical average potential of the rest of the system. The electronic states are then either core states or continuum states. Examples in which the wave functions are given molecular boundary conditions far from the cluster of atoms are also presented.