Papers by Keyword: Molecular Dynamic Simulation

Abstract: Molecular dynamics (MD) simulation and the experiment of adhesion force measurement were introduced to study the nanostructure formation process in the atomic force microscopy. The atomic level process of the nanostructure formation and the thermo-mechanical effect caused by the factors of the contact area, the adhesion force, and the temperature were clearly shown and discussed. The size of the forming nanostructures was found to be positively related to the contact area and temperature, but the adhesion force would decrease as the temperature increase. In the case of higher temperature with smaller adhesion force, however, the larger-size nanostructure could still be made.

Abstract: The nanoimprinting process between a nickel mold and a gold thin film consisting of 9500 – 11000 atoms was studied using molecular dynamics computational simulation. The nickel mold and the gold thin film were both formed in face central cubical (FCC) single crystal, and the simulation condition was in an isothermal state of 300K. The Morse potential was utilized in order to determine interatomic forces and potentials. During the nanoimprinting process, jump-to-contact, thin-film recovery, slip-line like, dead-metal zone and dislocation phenomena were observed. After finishing nanoimprinting processes, the interactive force curves between the mold pattern and thin film, and those inside the thin film were measured. By varying the pattern width of the mold and incorporating the measured force curves inside the thin film, the length effect on metallic pattern formation can be determined. In addition, through analytical investigation, it can be observed that the thin-film thickness, the pattern width of the mold, and the applied force should be matched up very well in order to obtain good formation of metallic pattern.

Abstract: We present results of atomistic computer simulations of spontaneous and stress-induced grain boundary (GB) migration in copper. Several symmetrical tilt GBs have been studied using the embedded-atom method and molecular dynamics. The GBs are observed to spontaneously migrate in a random manner. This spontaneous GB motion is always accompanied by relative translations of the grains parallel to the GB plane. Furthermore, external shear stresses applied parallel to the GB and normal to the tilt axis induce GB migration. Strong coupling is observed between the normal GB velocity vn and the grain translation rate v||. The mechanism of GB motion is established to be local lattice rotation within the GB core that does not involve any GB diffusion or sliding. The coupling constant between vn and v|| predicted within a simple geometric model accurately matches the molecular dynamics observations.

Abstract: Considering the uniqueness of wetting systems consisting of three components, namely, the surface, liquid and liquid/solid interface, it is desirable to construct interatomic potentials following a consistent policy. To investigate the physical meaning of the behavior in terms of the interatomic potentials, the wetting systems are modeled by simple two-body interatomic potentials derived using ab initio molecular orbital calculations for hypothetical clusters representing the above three components. For In and Sn liquid atoms, spreading occurs on a Cu (111) surface, while in contrast, liquid atoms penetrate the substrate and form a surface alloy in the case of a Pd (111) surface.

Abstract: A crack propagation behavior of hcp crystal has been simulated by molecular dynamics method using Lennard-Jones type potential. A notch was introduced to model crystals with free surfaces. The size of the model was 13nm×24nm×4.6nm and about 80000 atoms were included in the model. A crack propagated by applying tensile strain on top and bottom layer of the model crystal. A definite dependence of crystallographic orientation on crack propagation behavior was obtained. In a model crystal with initial notch plane and direction were (101 0), [1 210], the crack propagated parallel to notch plane and two sets of prismatic slips were occurred at the crack. Therefore, the crack in this crystal is deduced to extend by alternating shear on two intersecting {101 0}, <1 210> prismatic slip systems. In a model crystal with (0001), [101 0] initial crack, {101 1} first order pyramidal slip occurred at crack tip and following {101 2} twin was also observed. In a model crystal with (10 1 0), [0001] initial crack, the crack propagates parallel to initial crack plane. Crack propagation rate of the crack near surface is faster than the crack in interior of the model. In this case, two prismatic slips were occurred in front of the crack. This result explains a mechanism of forming ‘Herring-born pattern’ which was observed in the titanium single crystal. Results obtained by these three models are well described the fatigue crack propagation behavior in hcp titanium crystals.

Abstract: The oxygen mobility in La2-xSrxCuO4-δ (x=0.15; 0.6; 1) was studied by the Molecular Dynamics (MD) technique. The parent layered La2CuO4 crystal structure has been shown to give rise to a strong anisotropy of oxygen diffusion coefficient in the lattice. Equatorial oxygen sites in(CuO2) layers were found to provide the paths of the fast oxygen transport in the structure, while the axial ones in (La2O2) blocks were substantially less mobile. The influence of the dopant concentration on structural properties and energetic characteristics of the oxygen migration are discussed. Analysis of the ion trajectories obtained during the simulation allowed explaining the observed dependence of the oxygen diffusion activation energies on the strontium content and provided further insight into the mechanism of oxygen diffusion in the oxides.

Abstract: The mechanical properties of the molecular deposition film deposited on an Au substrate are studied in the theory for the first time. Firstly, the quantum mechanics have been used to calculate the structure parameters and potential parameters of the molecular deposition film. Secondly, molecular dynamics simulations have been used to study indent process of the molecular deposition film with the action of Au tip. The results showed that an obvious jump to contact appears during the Au tip approaches the molecular deposition film; furthermore, the tilt angle and load of the molecules near the tip have the same tendency of hysteresis, which may be caused by the adhesive force between the tip and the molecular deposition film.

Abstract: The defect properties and atomic configurations in GaN have been comparatively investigated using density functional theory (DFT) and molecular dynamics method with two representative potentials. The DFT calculations show that the relaxation of vacancies is generally small, but the relaxation around antisite defects is large. The N interstitials, starting from any possible configurations, eventually relax into a N+-N< 0 2 11 > split interstitial. In the case of Ga interstitials, the most stable configuration is a Ga octahedral interstitial, but the Ga+-Ga< 0 2 11 > split interstitial can bridge the gap between non-bounded Ga atoms. The formation energies of vacancies and antisite defects obtained using the Stillinger-Weber potential (SW) are in reasonable agreement with those obtained by DFT calculations, whereas the Tersoff-Brenner (TB) potential better describes the behavior of N interstitials.

Abstract: Flat surfaces and grain boundaries lying on low crystal planes are singular corresponding to the cusps in the polar (Wulff) plots of their energy against their orientation. The theoretical analysis of the entropy effect at high temperatures shows that these interfaces undergo roughening transitions. The molecular dynamics simulations also show disordering to liquid-like structures at high temperatures that can be interpreted as the roughening transition. Experimentally, singular flat surfaces and grain boundaries become curved at high temperatures or with additives, indicating their roughening transition. The grain boundaries in polycrystals are often faceted with hill-and-valley shapes and their defaceting at high temperatures also show their roughening transition.