Grain-boundary diffusion in nanocrystals with a time-dependent diffusion coefficient

A solution to the equation of grain-boundary diffusion is obtained under conditions where migration of the diffusant from the boundaries into the grains is absent and the diffusion coefficient decreases with time from an increased value to a value characteristic of equilibrium grain boundaries. The specific features of the grain-boundary diffusion in nanocrystals are qualitatively analyzed in terms of this solution.     

Calculation of diffusion coefficient of long chain molecules using molecular dynamics

Molecular dynamics (MD) is a powerful tool for calculating several thermo-physical properties of wide range of materials. In this study, the diffusivities (D) of two widely used long chain molecules MHA and ODT are calculated at various temperatures using MD simulations coupled with Einstein relationship. Four different kinds of forcefields COMPASS, UFF, CVFF and PCFF are employed in the MD simulation and the results are compared. Diffusivity values are evaluated in a humid environment in presence of water molecules.     

Quantum molecular dynamics simulation of hydrogen diffusion in zirconium hydride

The behavior of hydrogen in zirconium hydride in the high-temperature range has been investigated using the quantum molecular dynamics method. The δ phases of compositions ZrH_1.75 and ZrH₂ and the liquid phase are considered. The self-diffusion coefficients of hydrogen are calculated as a function of the temperature in the range from 1000 to 6000 K. For the ZrH_1.75 and ZrH₂ hydrides, the obtained values are close to each other. At temperatures of 1000–2000 K, the hydrogen diffusion is determined not only by the mobility of hydrogen atoms but also by the transition from the energetically favorable tetrahedral positions into the excited state. The obtained values of the diffusion coefficients in the temperature range of 1000–1200 K are in good agreement with the experimental data.     

空位在金刚石近(001)表面扩散的分子动力学模拟

用分子动力学方法模拟了空位在金刚石近(001)表面的扩散过程,研究了温度对空位扩散的影响.结果表明,当温度为1000K左右时,位于近表面第二层上的空位开始向表面运动;当温度在1400—2000K时,空位完全扩散到表面.这与实验结果和其他计算结果符合得很好.同时发现,温度为1400—1800K时,空位的扩散经历了两次迁移运动,其分别对应了均方位移图中的两个极大值.在不施加任何约束的条件下得到了空位的动态扩散路径,空位在金刚石近(001)表面的扩散势垒约为042eV.并探讨了一定温度下空位数目增多及其不同排列 关键词： 金刚石 空位 扩散 分子动力学     

Scaling dynamics for a particle in a time-dependent potential well

Some dynamical properties for a classical particle confined in an infinitely deep box of potential containing a periodically oscillating square well are studied. The dynamics of the system is described by using a two-dimensional non-linear area-preserving map for the variables energy and time. The phase space is mixed and the chaotic sea is described using scaling arguments. Scaling exponents are obtained as a function of all the control parameters, extending the previous results obtained in the literature.     

一种描述金属界面原子扩散的加速分子动力学方法

传统分子动力学(MD)的纳秒级时间尺度限制了对固体界面原子的深层扩散、渗透以及相形成等长时动力学性质的模拟研究.在Voter的超动力学框架内,提出了一种更为简单的偏移势的构建方法.该方法通过在偏移势中引入一个加速因子,抬高了原势阱,从而加速了原子的跃迁,将MD模拟的时间尺度提高了若干个数量级.更为重要的是,该方法不需要预知体系势能的势阱及鞍点分布,还能够将原势能曲面的特性完全保留.以Mg/Zn界面扩散为例,选取简单的Lennard-Jones双体势,考察了不同加速因子对界面原子扩散速度的影响.结果显示,该 关键词： 超动力学 加速因子 原子扩散 金属界面     

Determination of the chemical diffusion coefficient by Monte Carlo simulation of the center-of-mass propagation

The extendedZwerger method of determining thechemical diffusion coefficient, for lattice gasconventional diffusion in equilibrium andsuperdiffusion in stationary state, isverified by Monte Carlo simulation of thecentre-of-mass propogation. It has been found that the chemical diffusion coefficient for superdiffusion in one-dimensional, noninteracting lattice gas with the exclusion of double occupancy isconcentration independent like in conventional diffusion. Moreover, it has been proved that (chemical) superdiffusion ofuncorrelated particles isexactly described in this model by theBurgers nonlinear diffusion equation.     

Thermal diffusion in micropores by molecular dynamics computer simulations

This work focuses on the identification of the main microscopic processes that influence thermal diffusion (the Soret effect) in a fluid mixture confined in an uncorrugated slit pore. To achieve this purpose, a boundary driven nonequilibrium molecular dynamics scheme is applied on binary mixtures of super-critical Lennard–Jones (LJ) spheres representing methane and n-decane. Following previous work, we perform a systematic study of the influence of the parameters used to describe a model slit pore on an effective thermal diffusion factor. Among these parameters are: The nature of the reflection of the diffusing particles on the walls (specular or diffusive), the pore width with respect to the particle size and the fluid-wall potential strength. Simulations were run both on equimolar and non-equimolar mixtures. The results indicate that thermal diffusion is effectively lowered only for strong fluid–wall interactions. It is shown that the general trends, which are different under sub- and super-critical conditions, can be explained by a careful analysis of the relative sorption energies of the two compounds.     

Cu(111)三维表面岛对表面原子扩散影响的分子动力学研究

采用嵌入原子方法的原子间相互作用势，利用分子动力学方法计算了同质外延生长中不同层数的三维Cu(111)表面岛上表面原子扩散激活能，分析了三维表面岛的层数对表面原子交换扩散和跳跃扩散势垒的影响. 研究结果表明，二维Enrilich-Schwoebel(ES)势垒小于三维ES势垒，且三维ES势垒不随表面岛层数的增加而显著变化. 对于侧向表面为(100)的表面岛，表面原子沿〈011〉方向上的扩散行为，随表面岛层数增加而逐渐变化；在表面岛层数达到3层时，扩散路径上的势垒变化趋于稳定，表面原子扩散以下坡扩散为主. 对于侧面取向为(111)的表面岛，当表面岛层数大于3层后，开始呈现上坡扩散的可能. 关键词： 表面原子 扩散 分子动力学模拟     

纳米多晶金属样本构建的分子动力学模拟研究

研究了分子动力学模拟中纳米多晶金属样本的构建过程.首先采用Voronoi几何方法生成初始的纳米多晶铝和铜样本,然后用快速冷凝(或共轭梯度)法得到样本的局域最低能态,最后在恒温零应力周围环境下(常温常压NPT系综)退火得到最低能态样本.使用样本的残余内应力来衡量纳米多晶样本是否与实验制备的一致.通过监测这两步弛豫过程中晶界结构的变化形态、体系平均内应力和能量下降过程及具体的局域分布和不同弛豫条件下最终样本的弹性常数,发现样本的能量和残余内应力都接近实验制备的纳米多晶金属.对Voronoi几何法生成的晶界而言     

纳米铜团簇凝结规律的分子动力学研究

采用分子动力学方法对包含147，309和561个原子数的液态纳米铜团簇凝结过程进行模拟研 究，结果表明降温速率及团簇原子数对凝结得到常温下的固态团簇结构有重要影响：在模拟 时间内，降温速度越慢，团簇原子数越少，凝结得到铜团簇越倾向生成二十面体结构，反之 则倾向生成面心立方结构.同时探讨了该现象的物理机理. 关键词： 铜团簇 凝结 结构 分子动力学     

金属Ni纳米线凝固行为的分子动力学模拟

采用EAM镶嵌原子作用势，通过经典的分子动力学模拟方法研究了不同冷却速度下的金属Ni纳米线的凝固行为，并给出了纳米线在凝固区域的结构演变过程.利用键对分析技术研究了在不同冷却速度下体系中的原子团簇在降温过程中的变化情况.研究表明，纳米线的凝固起始于表面原子，并且随着冷却速度的降低，Ni纳米线的微观结构从非晶态过渡到多壳螺旋结构，最终达到稳定的面心立方结构.多壳螺旋结构同时具有确定的结晶温度和长程无序、短程有序的非晶结构的特征. 关键词： 纳米线 凝固行为 分子动力学 键对分析     

Calculation of the thermodynamic properties of copper by molecular dynamics simulation

It is shown that the thermodynamic characteristics of a system can be accurately described using many-body potentials of the interatomic interaction in molecular dynamics calculations. Original Russian Text ? O.V. Stepanyuk, D.B. Alekseev, A.M. Saletskii, 2009, published in Vestnik Moskovskogo Universiteta. Fizika, 2009, No. 2, pp. 115–116.     

Exact propagator of the Fokker-Planck equation with a space-dependent diffusion coefficient and a time-dependent mean-reverting force

We have investigated the algebraic structure of the Fokker-Planck equation with a variable diffusion coefficient and a time-dependent mean-reverting force. Such a model could be useful to study the general problem of a Brownian walker with a space-dependent diffusion coefficient. We also show that this model is related to the Fokker-Planck equation with a constant diffusion coefficient and a time-dependent anharmonic potential of the form V(x, t) = ?a(t)x ² + b ln x, which has been widely applied to model different physical and biological phenomena, e.g. the study of neuron models and stochastic resonance in monostable nonlinear oscillators. Using the Lie algebraic approach we have derived the exact diffusion propagators for the Fokker-Planck equations associated with different boundary conditions, namely (i) the case of a single absorbing barrier, and (ii) the case of two absorbing barriers. These exact diffusion propagators enable us to study the time evolution of the corresponding stochastic systems. Received 23 October 2001 and Received in final form 24 December 2001     

Surface diffusion of Si,Ge and C adatoms on Si （001） substrate studied the molecular dynamics simulation

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.     

非晶态SrTiO3结构特征的分子动力学模拟

本文采用分子动力学方法,势函数为PIM(Partial Ionic Model)势,模拟了SrTiO3的熔化过程,将熔化的SrTiO3快速冷却到室温以获得非晶态.通过熔化过程中体系体积的突变,确定熔点为2420K,仅比实验值高1.68%,很好的反映了SrTiO3的熔化过程;非晶态基本保留了液态的结构特征.ABO3型材料中,Ti-O键起到关键的作用.本文首次利用分子动力学模拟得到了与实验值符合得很好的非晶态SrTiO3结构.非晶态下,Ti-O键键长为1.845,键角主要分布在95.5~122.5°,平均配位数为4.92.非晶态中的Ti-O配位以5配位为主,约占80%,同时包含少量的4、6配位.     

纳米多孔银力学性能表征分子动力学模拟

纳米多孔金属拥有优异的物理、化学性能,在众多领域中极具应用前景.相关力学性能的认知是实现其功能化应用的重要基础之一.基于分子动力学模拟,以三种拓扑结构(立方体结构、金刚石结构、螺旋体结构)的纳米多孔银为对象,研究了单轴拉伸下的力学响应,探讨了拓扑结构和相对密度与其力学性能的内在联系.仿真结果表明,纳米多孔银的极限强度和杨氏模量随相对密度增大而增大的同时,还紧密地依赖于拓扑结构.其中,金刚石结构与螺旋体结构的模量随相对密度的变化趋势较为相近,而螺旋体结构中螺旋形式的孔棱在受力拉直的过程中抵抗变形,表现出相对较好的塑性.立方体结构中,孔棱分布形式单一,抵抗变形的能力较弱,模量值较低.同一相对密度下,金刚石结构的强度最大,立方体结构次之,螺旋体结构最小.金刚石结构中,交错的孔棱间形成三角骨架结构,具有一定的稳定性,表现出相对较高的强度.     

微尺度下硅锗合金热导率的分子动力学模拟

采用非平衡分子动力学(NEMD)方法研究了微尺度下硅锗合金的热导率变化情况.结果表明,硅锗合金热导率具有明显的尺寸效应,显著小于大体积晶体的实验值;并且受边界散射效应的影响,热导率值随硅锗原子百分比的不同发生变化;同时热导率随温度的升高而增大,与实验值比较大致吻合.     

An investigation of molecular layering at the liquid-solid interface in nanofluids by molecular dynamics simulation

The molecular layering at liquid-solid interface in a nanofluid is investigated by equilibrium molecular dynamics simulation. By tracking the positions of the nanoparticle and the liquid atoms around the spherical nanoparticle, it was found that an absorbed slip layer of liquid is formed at the interface between the nanoparticle and liquid; this thin layer will move with the Brownian motion of the nanoparticle. Through the analysis of the density distribution of the liquid near the nanoparticle it is found that the thickness of the layering is about 0.5 nm under the parameters used in the Letter.