A molecular dynamics study of structural transition of Ti during the rapid quenching process

The structural transitions of Ti during two different quenching processes (Q1: 7.5×10¹¹ K/s, Q2: 2.0×10¹⁴ K/s) were studied using molecular dynamics simulations. The calculated pair-correlation function agrees acceptably with available experimental data. This work gives the structural properties, including the variations with temperature of pair-correlation function, bond-angle distribution function, bond pairs and Voronoi indices, in both rapid quenching processes. Our results indicated that the liquid Ti transformed to hcp phase at the temperature about of 400 K under the quenching condition Q1 while the liquid Ti was frozen into a glass state at the temperature about of 800 K under the quenching condition Q2.     

Molecular dynamics study of ice structural evolution

Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of -1.0 GPa; the O-O-O bond angle ranges from 83° to 113°, and the O-H… O bond is bent from 112° to 160°. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160 K/1.3 GPa or 160 K/1.7 GPa; and the next-nearest O-O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O-O distance of 0.275 nm.     

Molecular dynamics computation of clusters in liquid Fe–Al alloy

By means of constant pressure molecular dynamics (MD) simulation technique, a series of simulations of the Fe₅₀Al₅₀ alloy have been carried out. The atoms interact via semi-empirical n-body noncentral potential. The pair correlation functions and the pair analysis technique is applied to reveal the cluster evolution in the process of quick solidification. By using the bond orientation order parameters, we have measured both local and extended orientation symmetries for computer-generated models of dense liquid and glass. A lot of polyhedra in liquid system, for example, icosahedra, are also obtained. In order to test the reliance of the computation results, corresponding X-ray diffraction experiments have been performed on the material.     

Energetic and structural evolution of gold nanowire under heating process: A molecular dynamics study

The energetic and structural evolution of a squared gold nanowire under heating process is investigated via molecular dynamics with many-body potential. The simulations reveal that the nanowire undergoes distinct energetic and structural developments during the following four heating processes: low temperature, melting, breaking and high temperature. The cross-section of nanowire is found to change from a square to a circle shape with rising temperature at first. A neck is then found to be initiated above the overall melting point, followed by the formation of a two- to five-atom-thick chain structure before the breaking of neck. The nanowire transforms to a spherical cluster after the final breaking.     

Molecular dynamics study of nanoparticle evolution in a background gas under laser ablation conditions

Long-time evolution of nanoparticles produced by short laser interactions is investigated for different materials. To better understand the mechanisms of the nanoparticle formation at a microscopic level, we use molecular dynamics (MD) simulations to analyse the evolution of a cluster in the presence of a background gas with different parameters (density and temperature). In particular, we compare the simulation results obtained for materials with different interaction potentials (Morse, Lennard-Jones, and Embedded Atom Model). Attention is focused on the evaporation and condensation processes of a cluster with different size and initial temperature. As a result of the MD calculations, we determinate the influence of both cluster properties and background gas parameters on the nanoparticle evolution. The role of the interaction potential is discussed based on the results of the simulations.     

Cu50Ni50合金快速凝固的分子动力学模拟

采用分子动力学模拟的方法研究了Cu₅₀Ni₅₀合金在不同冷却速度下的凝固过程,利用均方位移、径向分布函数和结构可视化等方法分析其微观结构.并对凝固模型进行拉伸模拟,通过应力应变曲线和直观结构变化分析其性能.研究表明：冷却速度对Cu₅₀Ni₅₀合金凝固形成的结构有较大影响,随着冷却速度的升高,凝固形成的结构中晶体含量减少,在较低的冷却速度下,如冷却1×10¹²K/s时,Cu₅₀Ni₅₀合金凝固形成晶体结构;在较高的冷却速度下,如1×10¹⁴K/s时,Cu₅₀Ni₅₀合金凝固形成非晶体结构,且非晶Cu₅₀Ni₅₀合金的抗拉性能要优于晶体Cu₅₀Ni₅₀合金.     

N-丁基吡啶四氟硼酸盐/水二元体系的分子动力学模拟研究

利用分子动力学模拟方法研究了离子液体N-丁基吡啶四氟硼酸盐([BPy]BF₄)与Tip4p模型水分子的二元体系的微观结构.比较了各组分间的径向分布函数,结果表明随着离子液体比例的增加,水与阴离子、水与阳离子头部吡啶环、阳离子头部与阴离子上相关原子间的径向分布函数峰值都呈现递增的趋势,而阳离子上丁基链末端碳原子间的径向分布函数没有明显变化;空间分布函数则直观地反映出阴离子主要分布在阳离子的吡啶环周围,水分子在阴离子周围近似呈均等分布,且几率随离子液体比例增大而增加;另外还探讨了不同离子液体比例下的二元体系中氢键的数目和寿命,结果均呈现一定规律的变化.     

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.     

Molecular dynamics study of void effect on nanoimprint of single crystal aluminum

Pre-existing defects can alter mechanical behavior of materials significantly under applied load. In current study molecular dynamics (MD) simulations are performed to reveal pre-existing void effect on nanoimprint of single crystal Al thin films, such as deformation mechanism and spring back phenomenon. Current simulation results show void acts as strong barrier to dislocation motion, although plastic deformation is dominantly controlled by dislocation activities. It indicates the void volume fraction has strong influence on nanoimprint: the larger the void volume fraction, the smaller the maximum force required for initial dislocation nucleation, and the stronger the interaction between extended dislocation and void. It also demonstrates that there is a critical void volume fraction for minimum spring back, which is resulted from competition between two roles affecting dislocation annihilation.     

Properties of MgO at high pressures: Shell-model molecular dynamics simulation

Shell-model molecular dynamics (MD) simulation has been performed to investigate the melting of the major Earth-forming mineral: periclase (MgO), at elevated temperatures and high pressures, based on the thermal instability analysis. The interatomic potential is taken to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. The MD simulation with selected Lewis–Catlow (LC) potential parameters is found to be very successful in describing the melting behavior for MgO, by taking account of the overheating of a crystalline solid at ambient pressure. The thermodynamic melting curve is estimated on the basis of the thermal instability MD simulations and compared with the available experimental data and other theoretical results in the pressure ranges 0–150 GPa. Our simulated melting curve of MgO is consistent with results obtained from Lindemann melting equation and two-phase simulated data at constant pressure by Belonoshko and Dubrovinsky, in the pressure below 20 GPa. The extrapolated melting temperatures in the lower mantle are in good agreement with the results obtained from Wang's empirical model up to 100 GPa. Compared with experimental measurements, our results are substantially higher than that determined by Zerr and Boehler, and the discrepancy between DAC and MD melting temperatures may be well explained with different melting mechanisms. Meanwhile, the radial distribution functions (RDFs) of Mg–Mg, O–Mg, and O–O ion pairs near the melting temperature have been investigated.     

Molecular dynamics of NaCl melting under pressure

We have performed one-phase molecular dynamics (MD) simulations to investigate the melting curve of NaCl over a wide range of pressures. To ensure faithful MD simulations, two types of potentials, the shell-model (SM) and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potentials, are fully tested. Compared with SM potential, the MD simulation with BMHFT potential is very successful in reproducing accurately the measured volumes of NaCl. The BMHFT potential can also produce a satisfactory melting curve, consistent with both experiments and two-phase simulations. Hence we recommend that the BMHFT should be the reliable potential for simulating high-pressure properties of NaCl.     

Molecular dynamics simulation study of deep hole drilling in iron by ultrashort laser pulses

Classical molecular dynamics simulation technique is applied for investigation of the iron ablation by ultrashort laser pulses at conditions of deep hole for the first time. Laser pulse duration of 0.1 ps at wavelength of 800 nm is considered. The evolution of the ablated material in deep hole geometry differs completely from the free expansion regime as two major mechanisms are important for the final hole shape. The first one is the deposition of the ablated material on the walls, which narrows the hole at a certain height above its bottom. The second mechanism is related to ablation of the material from the walls (secondary ablation) caused by its interaction with the primary ablated particles. Properties of the secondary ablated particles in terms of the velocity and the angular distribution are obtained. The material removal efficiency is estimated for vacuum or in Ar environment conditions. In the latter case, the existence of well-defined vapor cloud having low center of the mass velocity is found. The processes observed affect significantly the material expulsion and can explain the decrease of the drilling rate with the hole depth increase, an effect observed experimentally.     

Molecular dynamics simulations of aggregation of copper nanoparticles with different heating rates

Molecular dynamics simulations were employed to investigate the heating rates’ effect on aggregation of two copper nanoparticles. The aggregation can be distinguished into three distinct regimes by the contacting and melting of nanoparticles. The nanoparticles contacting at a lower temperature during the sintering with lower heating rate, meanwhile, some temporary stacking fault exists at the contacting neck. The aggregation properties of the system, i.e. neck diameter, shrinkage ratio, potential energy, mean square displacement (MSD) and relative gyration radius, experience drastic changes due to the free surface annihilation. After the nanoparticles coalesced for a stable period, the shrinkage ratio, MSD, relative gyration radius and neck diameter of the system are dramatically changed during the melting process. It is shown that the shrinkage ratio and MSD have relative larger increasing ratio for a lower heating rate. While the evolution of the relative gyration radius and neck diameter is only sensitive to the temperature.     

Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys

The evolution of misfit dislocation network at $\gamma /{\gamma }^{\prime }$ phase interface and tensile mechanical properties of Ni-based single crystal superalloys at various temperatures and strain rates are studied by using molecular dynamics (MD) simulations. From the simulations, it is found that with the increase of loading, the dislocation network effectively inhibits dislocations emitted in the γ matrix cutting into the ${\gamma }^{\prime }$ phase and absorbs the matrix dislocations to strengthen itself which increases the stability of structure. Under the influence of the temperature, the initial mosaic structure of dislocation network gradually becomes irregular, and the initial misfit stress and the elastic modulus slowly decline as temperature increasing. On the other hand, with the increase of the strain rate, it almost has no effect on the elastic modulus and the way of evolution of dislocation network, but contributes to the increases of the yield stress and tensile strength. Moreover, tension–compression asymmetry of Ni-based single crystal superalloys is also presented based on MD simulations.     

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。     

高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究

利用分子动力学方法和Buckingham经验势模型对重要半导体材料GaN立方闪锌矿相的晶格常数、相变压力(从闪锌矿到岩盐结构)、热膨胀、等温体模量、定压热容等结构和热力学特性在300—3000K的温度范围和0—65GPa的压力范围内进行了研究.研究表明，闪锌矿相GaN常态下的结构和热力学参数的模拟结果与实验数据及其他理论结果相符.同时在所选作用势模型可靠性检验的基础上，对等温体模量、定压热容诸非谐性参量在高温高压下的热力学行为进行了预测.所得结果在材料科学等领域的研究中具有一定的应用背景和参考价值. 关键词： GaN Buckingham势 分子动力学模拟 高温高压     

Molecular dynamics study of the torsional vibration characteristics of boron-nitride nanotubes

In recent years, synthesizing inorganic nanostructures such as boron nitride nanotubes (BNNTs) has led to extensive studies on their exceptional properties. In this study, the torsional vibration behavior of boron-nitride nanotubes (BNNTs) is explored on the basis of molecular dynamics (MD) simulation. The results show that the torsional frequency is sensitive to geometrical parameters such as length and boundary conditions. The axial vibration is found to be induced by torsional vibration of nanotubes which can cause instability in the nanostructure. It is also observed that the torsional frequency of BNNTs is higher than that of their carbon counterpart. Moreover, the shear modulus is predicted by incorporating MD simulation numerical results into torsional vibration frequency obtained through continuum-based model of tubes. Finally, it is seen that the torsional frequency of double-walled boron-nitride nanotubes (DWBNNTs) is between the frequencies of their constituent inner and outer tubes.     

正癸烷纳米液滴润湿特性的分子动力学研究

流体液滴在固体表面的浸润性对其润滑性能至关重要.本文利用分子动力学方法研究了正癸烷纳米液滴在铜表面上的润湿特性.结果表明：在平坦光滑表面上,壁面的厚度和分子数目对润湿效果影响不大.随着壁面能量势阱参数εs 增大,接触角线性减小.随着温度升高,液滴的接触角减小.在沟槽粗糙表面上,随着粗糙度因子增大,对于疏液表面,接触角增大到一定值后基本保持不变,符合Cassie理论;中性和亲液表面接触角则会减小,为Wenzel润湿模式.当表面分数增大时,疏液与亲液表面接触角整体呈减小的趋势,对中性表面影响不大.当温度升高时,粗糙疏液表面接触角会增大,润湿效果更差,而粗糙中性和亲液表面液滴润湿性会更好.     

Molecular dynamics simulation of pervaporation in zeolite membranes

The pervaporation separation of liquid mixtures of water/ethanol and water/methanol using three zeolite (Silicalite, NaA and Chabazite) membranes has been examined using the method of molecular dynamics. The main goal of this study was to identify intermolecular interactions between water, methanol, ethanol and the membrane surface that play a critical role in the separations. This would then allow better membranes to be designed more efficiently and systematically than the trial-and-error procedures often being used. Our simulations correctly exhibited all the qualitative experimental observations for these systems, including the hydrophobic or hydrophilic behaviour of zeolite membranes. The simulations showed that, for Silicalite zeolite, the separation is strongly influenced by the selective adsorption of ethanol. The separation factor, as a consequence, increases almost exponentially as the ethanol composition decreases. For ethanol dehydration in NaA and Chabazite, pore size was found to play a very important role in the separation; very high separation factors were therefore possible. Simulations were also used to investigate the effect of pore structure, feed compositions and operating conditions on the pervaporation efficiency. Finally, our simulations also demonstrated that molecular simulations could serve as a useful screening tool to determine the suitability of a membrane for potential pervaporation separation applications. Simulations can cost only a small fraction of an experiment, and can therefore be used to design experiments most likely to be successful.     

Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at room temperature. The results show that the oxide film growth kinetics is independent of the crystallographic orientation under the present conditions. Beyond a transition regime (100 ps) the growth kinetics follow a direct logarithmic law and present a limiting thickness of ∼3 nm. The obtained amorphous structure of the oxide film has initially Al excess (compared to the composition of Al₂O₃) and evolves, during the oxidation process, to an Al percentage of 45%. We observe also the presence of an important mobile porosity in the oxide. Analysis of atomistic processes allowed us to conclude that the growth proceeds by oxygen atom migration and, to a lesser extent, by aluminum atoms migration. In both cases a layer-by-layer growth mode is observed. The results are in good agreement with both experiments and earlier MD simulations.