Molecular dynamics simulations of displacement cascades in Feben 10%Cr systems

Molecular dynamics simulations of the displacement cascades in Fe-10%Cr systems are used to simulate the primary knocked-on atom events of the irradiation damage at temperatures 300, 600, and 750 K with primary knocked-on atom energies between 1 and 15 keV. The results indicate that the vacancies produced by the cascade are all in the central region of the displacement cascade. During the cascade, all recoil Fe and Cr atoms combine with each other to form Fe-Cr or Fe-Fe interstitial dumbbells as well as interstitial clusters. The number and the size of interstitial clusters increase with the energy of the primary knocked-on atom and the temperature. A few large clusters consist of a large number of Fe interstitials with a few Cr atoms, the rest are Fe-Cr clusters with small and medium sizes. The interstitial dumbbells of Fe-Fe and Fe-Cr are in the lan111ran and lan110ran series directions, respectively.     

Molecular dynamics simulations of compressed hydrogen

Abstract

Molecular dynamics simulations have been performed for highly compressed fluid hydrogen in the density and temperature regime of recent shock-compression experiments. Both density functional and tight-binding electronic structure techniques have been used to describe interatomic forces. Two tight-binding models of hydrogen have been developed with a single s-type orbital on each atom that reproduce properties of the dimer, of various crystalline structures, and of the fluid. The simulations indicate that the rapid rise in the electrical conductivity observed in the gas-gun experiments depends critically on the dissociated atoms (monomers). We find that the internal structure of warm, dense hydrogen has a pronounced time-dependent nature with the continual dissociation of molecules (dimers) and association of atoms (monomers). Finally, Hugoniots derived from the equations-of-state of these models do not exhibit the large compressions predicted by the recent laser experiments.     

Molecular dynamics simulations of one-dimensional Lennard-Jones systems

One-dimensional Lennard-Jones systems are investigated by molecular dynamics simulations. The full Lennard-Jones potential is compared to the repulsive Lennard-Jones potential. It is found that the pair correlation function and the normalized velocity autocorrelation function agree at high densities and high temperature. However, the diffusion coefficient indicates that the attractive potential introduces additional correlations into particle dynamics which are not reflected in the statics. These results are in agreement with three-dimensional studies.     

Molecular dynamics simulations of point defects in plutonium grain boundaries

A modified analytic embedded atom method (MAEAM) potential is constructed for fcc updelta-Pu. Molecular dynamics (MD) simulations with the potential are performed to investigate the interactions between two symmetrical tilt grain boundaries (GBs) and point defects such as He atom, vacancy and self-interstitial atom (SIA) in Pu. The calculated results show that point defect formation energies are on average lower than those in the lattice but variations from site to site along the GBs are very remarkable. Both substitutional and interstitial He atoms are trapped at GBs. Interstitial He atom is more strongly bound at the GB core than the substitutional He atom. The binding energy of SIA at GB core is higher than those of He atom and vacancy. GB core can bind many He atoms and SIAs due mainly to the fact that it contains many vacancies. Compared with He atom and SIA, the vacancy far from GB core is difficult to diffuse into the core. The GBs can act as sinks and sources of He atoms and SIAs, which may be a reason for the swelling of Pu after a period of self-irradiation because of the higher concentration of vacancy in the bulk.     

The influence of changes in the framework on the diffusion in zeolites. Molecular dynamics simulations

Some less known methods are described for the analysis of trajectories of guest molecules in porous solids. Such trajectories can be calculated by Molecular Dynamics (MD) computer simulations in order to analyze the interrelations between the structure and the particle behaviour including collective phenomena. Some results obtained with these methods for diffusing methane in zeolites of type LTA are presented. An analytical potential model for LTA type zeolites is given that make extremely long runs or simulations of large lattice regions for systems with rigid lattice possible. Such runs are necessary e.g. to examine questions as the influence of extented lattice defects or the fractal behaviour of the partical trajectories.     

双酚A在氧化石墨烯表面吸附的分子动力学模拟

双酚A(bisphenol A,BPA)是一种内分泌干扰物,会对机体多方面产生不良影响,包括生殖系统、神经系统、胚胎发育等.因此,在水环境中如何检测和去除BPA显得尤为重要.实验研究表明,氧化石墨烯(graphene oxide,GO)对BPA具有优异的吸附去除性能,但在分子层面的吸附机制尚不清楚.分子动力学模拟,能提供BPA在GO表面的动态吸附过程以及吸附构象等详细信息,可以弥补实验的不足.本文利用GROMACS分子动力学模拟软件,系统模拟了BPA在含GO的水溶液中的吸附过程,并计算了吸附自由能.结果显示:所有的BPA均被吸附在GO两侧,通过分析BPA的吸附构象以及与GO的相互作用,发现π-π疏水作用对吸附起主导作用,且显示出很好的稳定性,而静电和氢键作用增加了GO的吸附能力.通过自由能计算,BPA在GO表面的结合能达30 k J/mol,远大于水分子的5 k J/mol.这些结果进一步证实GO对BPA具有很强的吸附能力以及GO作为吸附剂在水溶液中去除BPA的可行性.     

Molecular kinetic theory of boundary slip on textured surfaces by molecular dynamics simulations

A theoretical model extended from the Frenkel-Eyring molecular kinetic theory (MKT) was applied to describe the boundary slip on textured surfaces. The concept of the equivalent depth of potential well was adopted to characterize the solid-liquid interactions on the textured surfaces. The slip behaviors on both chemically and topographically textured surfaces were investigated using molecular dynamics (MD) simulations. The extended MKT slip model is validated by our MD simulations under various situations, by constructing different complex surfaces and varying the surface wettability as well as the shear stress exerted on the liquid. This slip model can provide more comprehensive understanding of the liquid flow on atomic scale by considering the influence of the solid-liquid interactions and the applied shear stress on the nano-flow. Moreover, the slip velocity shear-rate dependence can be predicted using this slip model, since the nonlinear increase of the slip velocity under high shear stress can be approximated by a hyperbolic sine function.     

Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite:Molecular dynamics simulations using ReaxFF reactive force field

The diffusion and thermite reaction process of Al/NiO nanothermite composed of Al nanofilm and NiO nano honeycomb are investigated by molecular dynamics simulations in combination with the Reax FF. The diffusion and thermite reaction are characterized by measuring energy release, adiabatic reaction temperature, and activation energy. Based on time evolution of atomic configuration and mean square displacement, the initialization of the thermite reaction process of Al/NiO nanothermite results from the diffusion of Al atoms. Under the microcanonical ensemble, it is found that the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite reaches over 5500 K, and activation energy is 8.43 k J/mol. The release energy of the thermite reaction process of Al/NiO nanothermite is 2.2 k J/g, which is in accordance with the available experimental value. With the same initial temperature, the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite has a tendency to decrease dramatically as the equivalence ratio increases. On the basis of chemical bond analysis, the initial temperature and equivalence ratio have great effects on the thermite reaction process, but do not significantly affect the average length of Al–Ni nor Al–O bond. Overall, the thermite reaction of film-honeycomb Al/NiO nanothermite is a complicated process instead of a theoretical equation.     

Molecular dynamics simulations of A-DNA in bivalent metal ions salt solution

A-form DNA is one of the biologically active double helical structure. The study of A-DNA structure has an extensive application for developing the field of DNA packaging in biotechnology. In aqueous solution, the A-DNA structure will have a free transformation, the A-DNA structure will be translated into B-form structure with the evolution of time, and eventually stabilized in the B-DNA structure. To explore the stability function of the bivalent metal ions on the A-DNA structure, a series of molecular dynamics simulations have been performed on the A-DNA of sequence (CCCGGCCGGG). The results show that bivalent metal ions (Mg²⁺, Zn²⁺, Ca²⁺) generate a great effect on the structural stability of A-DNA in the environment of high concentration. As the interaction between metal ions and electronegative DNA chains, the stability of A-DNA in solution is gradually improved with the increasing solution concentration of ions. In metal salt solution with high concentration, metal ions can be easily distributed in the solvation shells around the phosphate groups and further lead to the formation of shorter and more compact DNA structure. Also, under the condition of the same concentration and valency of the metal ions, the stability of A-DNA structure is different. The calculations indicate that the structure of A-DNA in CaCl₂ solution is less stable than in MgCl₂ and ZnCl₂ solution.     

Molecular dynamics simulations of the effects of sodium dodecyl sulfate on lipid bilayer

Molecular dynamics simulations have been performed on the fully hydrated lipid bilayer with different concentrations of sodium dodecyl sulfate(SDS). SDS can readily penetrate into the membrane. The insertion of SDS causes a decrease in the bilayer area and increases in the bilayer thickness and lipid tail order, when the fraction of SDS is less than 28%.Through calculating the binding energy, we confirm that the presence of SDS strengthens the interactions among the DPPC lipids, while SDS molecules act as intermedia. Both the strong hydrophilic interactions between sulfate and phosphocholine groups and the hydrophobic interactions between SDS and DPPC hydrocarbon chains contribute to the tight packing and ordered alignment of the lipids. These results are in good agreement with the experimental observations and provide atomic level information that complements the experiments.     

BaTiO3铁电体中辐射位移效应的分子动力学模拟

运用基于壳模型的分子动力学方法研究了BaTiO₃铁电体中的辐射位移效应.采用O原子作为初级击出原子,模拟了当初级击出原子能量为1 keV时体系内缺陷的产生和演化.模拟结果表明,当入射方向为[001]时,体系内产生的缺陷最多.在所有缺陷中,以O缺陷的含量为最高,达80%以上.同时,这些缺陷的产生并不显著改变体系的自发极化强度,对体系的极化翻转过程也基本没有影响.在外电场作用下,观察到了显著的缺陷迁移. 关键词： 分子动力学 3铁电体')" href="#">BaTiO₃铁电体 辐射位移效应     

C36团簇自组装的分子动力学研究

提出了利用C36团簇在气相条件下自组装制备新纳米团簇的设想，并利用分子动力学方法模 拟了包括真实氦气氛作用的碳团簇生长过程，发现环境气体温度是影响最后所生成的团簇结 构的关键因素：C36团簇在1000?K到2000?K的温度范围内，自组装形成保持C36线径特征的 蚕茧状新纳米团簇；在高于2000?K的温度下，最后形成的团簇趋于球状. 关键词： 分子动力学模拟 纳米碳团簇     

Molecular dynamics study of self-diffusion in Zr

We employed a recently developed semi-empirical Zr potential to determine the diffusivities in hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from molecular dynamics (MD) simulation rather than from theoretical methods using T = 0 calculations. Our MD simulation indicates that the diffusion proceeds via the interstitial mechanism in hcp Zr, and both vacancy and interstitial mechanisms contribute to diffusivity in bcc Zr. The agreement with the experimental data is excellent for hcp Zr and rather good for bcc Zr at high temperatures, but there is considerable disagreement at low temperatures.     

Molecular dynamics simulation of displacement damage in 6H-SiC

ABSTRACT

As a new generation of low-loss components, 6H-SiC is widely used in optoelectronic devices, electronic devices and other fields, especially in high temperature and strong radiation environment. Radiation will lead to a great large of defects generated in the material, then forming permanent displacement damage which will result in performance down or failure. In this paper, the molecular dynamics method was used to study the spatial distribution of defects and the effect of temperature and PKA energy on the various properties of the point defects. The main contributions were the evolution of defects in 6H-SiC crystal, the influence of PKA energy and temperature on the defect distribution and the number of point defect. In this paper, the spatial distribution of point defects in 6H-SiC crystal after PKA incidence was obtained, the recombination rate under four kinds of energy PKA was calculated, and the effect of temperature and incident PKA energy on the number of defects, the rate of the vacancy cluster and the rate of vacancy defects at steady state were investigated. The results show that the number of defects at steady-state increases linearly with the increase of incident PKA energy, the effect of temperature and energy on defects producing and the rate of clusters are insignificant.     

Mechanism for thermal conductivity in energetic displacement cascades

Abstract

Temperature relaxation inside and outside the energetic displacement cascade in fast neutron-irradiated metals is consistently described. The characteristic time of the energy transfer between phonons and electrons in the damaged area is calculated. The space–time temperature distribution in the cascade damaged area in Fe and Ni is presented. The electron–phonon coupling is shown to play an important role in the evolution of the damaged area due to non-equilibrium between the local phonon and electron systems at the beginning of the cooling phase of the displacement cascade.     

纳米团簇熔化过程的分子动力学模拟

本文采用分子动力学结合嵌入原子多体势,模拟了不同半径的Ni纳米团簇的升温熔化过程,研究团簇尺寸对熔点和表面能的影响.模拟结果表明:团簇的熔点显著低于体材料的熔点.团簇熔化的过程首先是在团簇的表面出现预熔,然后向团簇内部扩展,直到整个团簇完全熔为液态.在模拟的纳米尺度范围内,团簇的熔点与团簇尺寸基本成线性关系.团簇的表面能随着团簇尺寸的增大而减小,而且表面能均高于体材料的表面能.     

低能Pt原子团簇沉积过程的分子动力学模拟

利用分子动力学模拟系统研究了低能Pt38,Pt141和Pt266原子团簇与Pt(001)表面的相互作用过程,详细分析了初始原子平均动能为0.1,1.0和10eV的原子团簇的沉积演化过程及其对基体表面形貌的影响.研究表明,初始原子平均动能是描述低能原子团簇的重要参量.当团簇的平均原子动能较低时,团簇对基体表层原子点阵损伤较小,基本属于沉积团簇;随着入射团簇的原子平均动能的增加,团簇对表层原子点阵结构的破坏能力增强,当团簇的原子平均动能增加到10eV时,团簇已经显现出注入特征.低能原子团簇对基体表面形貌的影响 关键词： 分子动力学模拟 低能原子团簇 载能沉积     

低能Cl原子刻蚀Si(100)表面的分子动力学模拟

使用分子动力学模拟方法研究了不同能量(0.3—10 eV)的Cl原子对表面温度为300 K的Si(100)表面的刻蚀过程.模拟中采用了Tersoff-Brenner势能函数来描述Cl-Si体系的相互作用.模拟结果显示,随着入射Cl原子在表面的吸附达到饱和,Si表面形成一层富Cl反应层.这和实验结果是一致的.反应层厚度随入射能量增加而增加.反应层中主要化合物类型为SiCl,且主要分布于反应层底部.模拟结果发现随初始入射能量的增加,Si的刻蚀率增大.在入射能量为0.3,1和5 eV时,主要的Si刻蚀产物为Si 关键词： 分子动力学 Cl刻蚀Si 分子动力学模拟 微电子机械系统