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.     

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 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.     

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.     

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.     

Molecular dynamics study of particle emission by reactive cluster ion impact

Molecular dynamics (MD) simulations of sputtering process with fluorine cluster impact onto silicon targets were performed. By iterating collisional simulations on a same target, accumulation of incident atoms and evolution of surface morphology were examined as well as emission process of precursors. When (F₂)₃₀₀ clusters were sequentially irradiated on Si(1 0 0) target at 6 keV of total incident energy, column-like surface structure covered with F atoms was formed. As the number of incident clusters increased, sputtering yield of Si atoms also increased because the target surface was well fluoridised to provide SiF_x precursors. Size distribution of emitted particles showed that SiF₂ was the major sputtered particle, but various types of silicon-fluoride compounds such like Si₂F_x, Si₃F_x and very large molecules consists of 100 atoms were also observed. This size distribution and kinetic energy distribution of desorbed materials were studied, which showed that the sputtering mechanism with reactive cluster ions is similar to that under thermal equilibrium condition at high-temperature.     

Structural evolution of Cu during rapid quenching by ab initio molecular dynamics

The structural transitions of Cu during two distinct quenching processes (Q1: 4.0×¹⁰¹³ K/s, Q2: 2.0×¹⁰¹⁴ K/s) were investigated by ab initio molecular dynamics simulation. The variations with temperature of internal energy, pair correlation functions g(r) and bond pairs have been characterized in both quenching processes. It is shown that liquid Cu transforms to fcc phase at the temperature about 600 K under the quenching condition Q1. The investigation of atomic diffusion by mean square displacement further demonstrates this result. When quenched under Q2, however, the liquid Cu is frozen into glass state at the temperature about 800 K. This work also reveals that icosahedral and tetrahedral clusters are predominant in the liquid state, while the icosahedral, bcc and tetrahedral clusters predominate in the glass state. The icosahedral and bcc short range ordering (SRO) are largely enhanced during the liquid-glass quenching process, whereas the tetrahedral SRO is slightly decreased.     

Structural evolution in the crystallization of rapid cooling silver melt

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition.     

Molecular dynamics simulations of structural disordering and forming defects in a milling process for selenium

In our previous paper, structural changes of selenium powders ground by a planetary ball mill at various rotational speeds were investigated for the nanostructural modification of particles using mechanical grinding process. The experimental results indicated that the amorphisation of Se by grinding accompanies lattice strain, and the lattice strain arises from impact energy which is more than an energy related to intermolecular interaction. In this paper, molecular dynamics simulations of selenium have been carried out under compressing conditions of various pressure strengths for obtaining information of the lattice strain at atomic level. Then, dynamical behaviour of atomic configuration has been discussed in this process. The structural disordering and formation of the structural defects were estimated by deviations of bond length and angle and the number of created defects before and after compressing from simulated results. The disordering took place during compressing at various pressure strengths, and the disordered atoms return to their initial positions at lower pressure. Stable disordered state and defects after the compression can however remain by compression at more than a certain pressure strength mainly associated with binding energy of selenium.     

Molecular dynamics study on the effects of stamp shape, adhesive energy, and temperature on the nanoimprint lithography process

Molecular dynamics simulations of nanoimprint lithography (NIL) were performed to investigate the effects of three critical process parameters in NIL: stamp shape, adhesive energy between the stamp and polymer film, and imprint temperature. The proposed simulation model of the NIL process consists of an amorphous SiO₂ stamp with a line pattern, an amorphous poly(methylmethacrylate) film, and a Si substrate under the periodic boundary condition in the horizontal direction to simulate a real NIL process imprinting periodical line patterns. The behavior of polymer deformation and the effects of adhesion on pattern transfer were investigated by observing the deformation process, calculating the imprint and separation forces, and analyzing the density and stress distribution inside the polymer film. In addition, their dependency on the process parameters is also discussed with reference to the changes in pattern shape, adhesive energy between the stamp and polymer atoms, and imprint temperature of the polymer film. During the imprint process, the rectangular pattern shows inferior cavity filling and higher stress concentration compared to trapezoidal and triangular patterns because it requires much larger flow and deformation of the polymer film. Low imprint temperature also produces high stress concentration and large imprint force due to the lower fluidity of polymer film. In the separation process, the rectangular pattern generates the largest separation force and causes the most serious defects of the transferred pattern and even the polymer film, while the triangular pattern shows the most satisfactory pattern transfer. In addition, the adhesive energy between the stamp and the polymer film also strongly influences the adhesion between the stamp and the polymer film. Low adhesive energy reduces the separation force of the stamp and transferred pattern defects, and therefore enhances the quality of pattern transfer.     

Molecular dynamics study of the primary ferrofluid aggregate formation

Investigations of the phase transitions and self-organization in the magnetic aggregates are of the fundamental and applied interest. The long-range ordering structures described in the Tománek's systematization (M. Yoon, and D. Tománek, 2010 [1]) are not yet obtained in the direct molecular dynamics simulations. The resulted structures usually are the linear chains or circles, or, else, amorphous (liquid) formations. In the present work, it was shown, that the thermodynamically equilibrium primary ferrofluid aggregate has either the long-range ordered or liquid phase. Due to the unknown steric layer force and other model idealizations, the clear experimental verification of the real equilibrium phase is still required. The predicted long-range ordered (crystallized) phase produces the faceting shape of the primary ferrofluid aggregate, which can be recognized experimentally. The medical (antiviral) application of the crystallized aggregates has been suggested. Dynamic formation of all observed ferrofluid nanostructures conforms to the Tománek's systematization.     

Molecular dynamics study of effects of nickel coating on torsional behavior of single-walled carbon nanotube

The effects of nickel coating on the torsional behaviors of single-walled carbon nanotubes (SWCNTs) subject to torsion motion are investigated using the molecular dynamics (MD) simulation method. The simulation results show that regardless of chirality, defect or radius, nickel coating can considerably enhance the critical torque of SWCNTs. However, by comparing the critical torsion angle between nickel-coated SWCNTs and corresponding pristine SWCNTs, it is found that nickel coating in small-radius nanotubes does induce a reduction in the critical torsion angle. The results also show that the structural failure of nickel coated imperfect (9,0) SWCNT occurs at an obviously higher critical torque in comparison with uncoated (9,0) SWCNT with a vacancy defect. Furthermore, we also find that the critical torque of a short nickel coated SWCNT is bigger than that of a long one, while the critical torsion angle for a short tube is smaller than that for a long one.