用晶格气体模型模拟表面吸附状态过程中序参量的计怂

主要讨论了在用晶格气体模型模拟气体分子在固体表面吸附状况时所涉及到的一个重要物理参量--序参量的定义以及其表达式的推导和论证.首先,运用简单的逻辑推理和代数运算对表面吸附状态的物理描述进行代数化,也即是用具体的代数式值来表达整个表面分子的吸附状态;然后再将这些代数式进行组合,构成一个可以表达不同表面吸附状态的函数,也即是将讨论的序参量;最后,将所得的理论公式与实际应用相结合便得到了可以直接引用的序参量表达式.根据需要,在这里主要讨论了P(2×2),P(2×1)和P(3×3)三种有序结构的序参量.     

序参量守恒的反铁磁分子晶体的非线性集团激发

采用双子格模型和相干态表示，考虑磁－声子耦合作用和磁子间的相互作用，研究了序参量守恒的一维反铁磁分子晶体ＣｅＡｓ在外磁场存在下的非线性集团激发特性，并求了孤立子能量，质量和自旋的空间组态，给出在一维序参量守恒的反铁磁分子晶体ＣｅＡｓ中出现的非线性磁子局域特性。     

利用"对比法"判断气体状态参量的变化趋势

理想气体的温度、体积和压强三个状态参量之间的关系由气体状态方程pV/T=恒量决定。当气体状态发生变化时，判断某一个参量的变化趋势是一个比较复杂的问题。如图1，为p—T图中的状态变化曲线，状态由A变化到B，判断体积的变化趋势。     

序参量守恒的反铁磁分子晶体的非线性集体激发

采用双子格模型和相干态表示，考虑磁－声子耦合作用和磁子间的相互作用，研究了序参量守恒的一维反铁磁分子晶体ＣｅＡｓ在外磁场存在下的非线性集体激发特性，并求了孤立子能量、质量和自旋的空间组态，给出在一维序参量守恒的反铁磁分子晶体ＣｅＡｓ中出现的非线性磁子局域特性。     

序参量守恒系统中空间相关的界面生长

用重整化群方法分析了序参量守恒系统在空间关联下的界面生长行为。得到了标度指数x和z作为空间维数d和相关指数ρ的函数。结果表明,序参量守恒条件使生长弛豫时间增长,空间相关使生长表面粗化。并与E.Medina等人和T.Sun等人的结果作了比较。 关键词：     

用射频超导量子干涉器件测量高温超导体序参量的位相

利用射频超导量子干涉器件理论,提出了在一般的非回滞模式(β≤1,不限于β1)下测量高温超导体序参量对称性中相位信息的工作原理.以β=0.7为例对系统作了详细的讨论,给出在这个条件下用以测量序参量相位的射频偏置参量范围. 关键词：     

固定床气体吸附过程温升的计算模型

本文采用等温模型、非等温绝热模型和非等温定壁温模型对二氧化碳占10%的二氧化碳氮气双组分气体在吸附剂沸石13X上吸附过程进行了数值模拟,并对结果进行了分析.结果表明三种模型计算的结果差别很大,非等温非绝热模型的分离效果,温升幅度均处于另两种模型之间,温度对吸附过程有着巨大的影响,必须考虑边界条件和吸附剂热物性的影响.采用非等温非平衡模型进行吸附过程模拟是最合理的.     

层状材料中一个简单晶格模型的比热计算

本文采用Born 势和简单立方结构计算了层状材料的晶格比热. 发现当层伏材料层厚较小时(约在十几层以内) , 界面态对晶格比热有明显影响。但随层厚增大, 比热下降, 且基本与界面态及层厚无关. 文中还比较了准周期超晶格与周期超晶格两者的晶格比热。 关键词：     

磁耦合效应对半无限超晶格中表面电子态的影响

在有效质量近似理论下，采用有效垒高方法，研究了在沿超晶格生长方向加一有限磁场时磁耦合效应对半无限半导体超晶格中表面电子态的影响.当考虑超晶格中阱层和垒层之间电子有效质量的差别时，沿超晶格生长方向的磁场将导致磁耦合效应的出现.研究结果表明，磁耦合效应不仅引起表面电子能级的量子化，而且表面电子能级的大小及其在表面附近的局域程度也依赖于磁场的大小和朗道指数.此外，研究表明布洛赫波数的虚部可以作为一个衡量表面电子态局域程度的物理量. 关键词： 超晶格中的电子态 表面态 磁场     

半导体表面气体分子吸附机理的光伏研究

通过对p型和n型的同一硅单晶样品分别置于大气、氧气、氮气的不同氛围中所进行的各有关表面参量的光伏测算,分析了同一样品处于不同氛围中,以及不同导电类型的样品处于同一氛围中的测算结果的变化规律,探讨了出现这一规律的内在机理,解释了各有关的物理现象.关键词：半导体表面气体分子吸附机理光伏方法     

Propagation of short-range order in the lattice gas

The lattice gas model is examined to make a comparison between the superposition approximation and one which is free from the approximation as long as the three-body distribution is concerned. The formulation is applied to the type I superionic conductor, AgI, in which Ag-ions can move like the atoms in liquid and give rise to a strongly correlated Ag-ion distribution over available lattice sites. The oscillatory behavior of the radial distribution function is found up to the seventh neighbor distances including three maxima and three minima. The degree of disordered arrangement is then examined by calculating the latent heat of transition from the ordered β-phase to disordered α-phase of the superionic conductor.     

Implementation of the FCHC lattice gas model on the Connection Machine

The 4-dimensional FCHC lattice gas model has been implemented on a Connection Machine CM-2 with 16K processors. Symmetries are used to reduce the collision table to a size that fits into local memory. This method avoids the degradation of the Reynolds coefficientR _*, but at the price of increased computing time. Bit shuffling between parallel lattices is introduced to reduce the discrepancy between measured viscosities and those predicted from the Boltzmann approximation. Thereby a model with a negative shear viscosity is obtained: a fluid having a uniform initial velocity is unstable and organized nonuniform motions develop. Because of the buildup of very strong correlations between the parallel lattices, the discrepancy with the Boltzmann values decreases only very slowly with the number of parallel lattices.     

Study of GaN adsorption on the Si surface

The adsorption energy, the band structures and DOS (density of states) of GaN on surface of Si(1 0 0) and Si(1 1 1) are calculated by the first-principle using plane-wave pseudo-potentials method based on the density functional theory in order to know the adsorption between the surface of Si and GaN. The calculation results show that GaN is easier adsorbed on the surface of Si(1 0 0) than the surface of Si(1 1 1) under the same experimental condition. There are strong charge distributions between N and Si atom. The bandgap of GaN on surface of Si(1 0 0) becomes a little narrower than that of pure GaN. On the other hand, GaN film is deposited on the surface of Si(1 0 0) by ECR-MOPECVD (electron cyclotron resonance-plasma enhanced chemical vapor deposition) at low temperature. For substrate of Si(1 1 1), no film is obtained under the same experimental condition.     

Absence of self-averaging of the order parameter in the Sherrington-Kirkpatrick model

We prove that if _N is the Sherrington-Kirkpatrick (SK) Hamiltonian and the quantity converges in the variance to a nonrandom limit asN, then the mean free energy of the model converges to the expression obtained by SK. Since this expression is known not to be correct in the low-temperature region, our result implies the non-self-averaging of the order parameter of the SK model. This fact is an important ingredient of the Parisi theory, which is widely believed to be exact. We also prove that the variance of the free energy of the SK model converges to zero asN, i.e., the free energy has the self-averaging property.See the Remarks after the proof of Theorem 1 on the validity of our results for more general distributions ofJ _ij .     

Improved condition for the absence of bound states and converging analytic bounds to critical screening parameter

Converging lower bound to the critical screening parameterD _c associated with the ground state of a two-particle system interacting through a cut-off Coulomb potential is obtained analytically using an improved condition for the absence of bound states. The predicted numerical result for the lower bound is found to be within 10⁻³% of the exact result. On the other hand, a multi-parameter variational approach yields a tight upper bound, within 0.54% of the exact result. It is shown that the critical screening parameter for the exciteds-states can also be determined in an approximate way. We obtainD _c ^ms ≈ [0.764435n ⁻²+0.617737n ⁻³]⁻¹ wheren is the principal quantum number. The predictedD _c for various quantum states (n=1 to 8) are in good agreement with the values obtained numerically by Singh and Varshni.     

The simplest model of adsorption of molecules with different orientations in adlayer on the stepped surface

In this article we have constructed and studied using the Monte Carlo and transfer-matrix techniques the simple lattice gas models of self-assembled monolayer, which consists of molecules with different orientations in the adlayer on the stepped surfaces. It was shown that in the case of adsorption of complex molecules the surface heterogeneity of stepped type leads to a great variety of ordered structures comparatively with homogeneous one. The constructed models fairly well reproduce the main features of real SAMs consisting of molecules with different orientations with respect to interface and the model ordered phases are also analogues to the structures of real SAMs.     

小体积比两相分离早期过程的三维格子气模型研究

采用Monte Carlo模拟方法研究了小体积比三维格子气模型中的相分离过程, 比较了sc, fcc, bcc 等3种晶格类型和T/T_c=0.45–0.85等 5个相对温度的系统演化行为, 计算了系统的结构因子函数, 发现结构因子在相分离早期不满足标度关系, 生长指数等于1/6, 小于经典Lifshitz-Slyozov理论的值. 关键词： 格子气模型 相分离过程 Monte Carlo模拟 生长律     

Variation in surface fractal of graphite due to the adsorption of polyoxyethylene sorbitan monooleate

The fractal analysis is carried out to study the influence of adsorption of polyoxyethylene sorbitan monooleate (Tween 80) on the surface properties of graphite. The surface fractal dimension (d_SF), BET surface area (S_BET) and pore size distribution (PSD) are calculated from low temperature nitrogen adsorption isotherms. The decline in the d_SF of graphite surface is found as the adsorption amount of Tween 80 increases, which suggests that the adsorbed Tween 80 smoothes the graphite surface. Additionally, the observation of atomic force microscopy (AFM) proves that the original slit pores in pure graphite are blocked up and the step defect sites are screened by Tween 80, which may result in the reduction of graphite roughness. The PSD pattern of graphite changes after the adsorption due to the pore blocking effect. S_BET of the graphite decreases as the adsorption amount of Tween 80 increases, which is attributed to both pore blocking effect and surface screening effect.     

Influence of elastic strains on the adsorption process in porous materials. Thermodynamics and experiment

If we disregard the shape of the boundary hysteresis loop, H1 for SBA-15, MCM-41 and KIT-6, H2 for p⁺-type porous silicon and porous glass, the hysteretic features inside the loop are qualitatively the same for all these systems and show that none of them are composed of independent pores whether the pores are interconnected or not. We hence believe that the physical parameter which couples the pores is not the interconnectivity but the elastic deformation of the porous matrix. The thermodynamic approach we develop includes the elastic energy of the solid. We show that the variation of the surface free energy, which is proportional to the deformation of the porous matrix, is an important component of the total free energy. With porous silicon, we experimentally show that a stress external to the porous matrix exerted by the substrate on which it is supported significantly increases the total free energy and the adsorbed amount and decreases the condensation pressure compared to that of the same porous matrix detached from its substrate which is the relaxed state of the supported layer. This stress can be partly relaxed by making thicker porous layers due to the breaking of Si-Si bonds. This results in the shift of the isotherms towards that of the membrane. We propose a new interaction mechanism occurring through the pore wall elastic deformation in which the external mechanical stress is imposed on a given pore by its neighbours.