Papers by Keyword: Molecular Dynamic Simulation

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Authors: Gigliola Lusvardi, Ginaluca Malavasi, Ledi Menabue, Maria Cristina Menziani
Abstract: This review presents a combined experimental-computational strategy for the development of potential bioactive zinc–containing silicate glasses and shows how sound relationships among the structural role of some key elements that appear to control bioactivity can by established and exploit for rational glass design.
Authors: Xiao Bin Lv, Xiao Feng Yang
Abstract: In this paper, we have developed an empirical formula describing the equation of state of argon fluid using cluster expansion technique and commonly used force parameters. To test the reliability of the formula, we have further simulated the equation of state for argon at corresponding states employing molecular dynamic method. The comparisons have shown that the empirical formula gives much better prediction than that from the simple form equation of ideal gases and the inclusion of the third virial terms in expansions is prominently important.
Authors: Ming Horng Su, Hung Chang Chen
Abstract: This paper studies the phase transitions of Cu and Ni alloys as they cool from melting temperature to room temperature under high-pressure conditions. The interatomic forces acting between the atoms are modeled by the tight-binding potential. Control over the environmental pressure and the cooling temperature is maintained by a canonical ensemble (N, P, T) system. The numerical results confirm that the metal phase transition is influenced significantly by the pressure conditions, even in the case of pure Cu and Ni metals. Three specific transition pathways are identified for the Cu and Ni alloys as they cool from melting temperature to room temperature, namely a transition at the melting temperature to a crystalline structure, a transition at the glass transition temperature to a glass (amorphous) structure, and finally solidification at the melting temperature followed by a subsequent transition at the glass transition temperature. The results reveal that glass transition generally occurs at lower pressures in alloys with higher Cu compositions, while glass transition following prior solidification tends to takes place at higher pressures in alloys with higher Ni compositions.
Authors: Yuan Gao, Cheng Lu, Guillaume Michal, A. Kiet Tieu
Abstract: In this paper, molecular dynamics method has been employed to model mode I crack propagation in body center cubic (BCC) single iron crystal. To maximize the simulation efficiency the parallel computing was performed. Six cases with different lattice orientations have been simulated to investigate the crack propagation behaviors at atomic level. The strain distributions have been calculated to indicate the density of dislocation. It has been found that the lattice orientation significantly affects the propagation behaviors. The crack in BCC iron propagates more readily along the direction <111> on the plane {1-10}.
Authors: Zhi Wei Zhu, Mei Chen Liu, Xiao Qin Zhou
Abstract: Three dimensional molecular dynamics simulation on the nanocutting of monocrystalline silicon is carried out to investigate the material deformation behaviors and atomic motion characteristics of the machined workpiece. A deformation criterion is developed to determine the material deformation and phase transformation behavior in the subsurface layer based on the single-atom potential energy variations. The results show that the machined chips suffer a complex phase transformation and eventually present an amorphous structure caused by the plastic deformation behavior. A polycrystalline structure is obtained on the machined surface. Both plastic and elastic deformation simultaneously takes place on the machined surface, and elastic deformation takes place under the machined surface. In order to further unveil the mechanism of nanocutting process, the displacements of all atoms are also simulated. The simulation results shows that different atomic motions occur in different regions in the workpiece, and the chips formations occur via extrusion.
Authors: Akbar Afaghi Khatibi, Bohayra Mortazavi
Abstract: Developing new techniques for the prediction of materials behaviors in nano-scales has been an attractive and challenging area for many researches. Molecular Dynamics (MD) is the popular method that is usually used to simulate the behavior of nano-scale material. Considering high computational costs of MD, however, has made this technique inapplicable as well as inflexible in various situations. To overcome these difficulties, alternative procedures are thought. Considering its capabilities, Finite Element Analysis (FEA) seems to be the most appropriate substitute for MD simulations in most cases. But since the material properties in nano, micro, and macro scales are different, therefore to use FEA methods in nano-scale modeling one must use material properties appropriate to that scale. To this end, a previously developed Hybrid Molecular Dynamics-Finite Element (HMDFE) approach was used to investigate the nanoindentation behavior of single crystal silicon with Berkovich indenter. In this study, a FEA model was developed based on the material properties extracted from molecular dynamics simulation of uniaxial tension test on single crystal Silicon. Eventually, by comparison of FEA results with experimental data, the validity of this new technique for the prediction of nanoindentation behavior of Silicon was concluded.
Authors: Bohayra Mortazavi, Akbar Afaghi Khatibi
Abstract: Molecular Dynamics (MD) are now having orthodox means for simulation of matter in nano-scale. It can be regarded as an accurate alternative for experimental work in nano-science. In this paper, Molecular Dynamics simulation of uniaxial tension of some face centered cubic (FCC) metals (namely Au, Ag, Cu and Ni) at nano-level have been carried out. Sutton-Chen potential functions and velocity Verlet formulation of Noise-Hoover dynamic as well as periodic boundary conditions were applied. MD simulations at different loading rates and temperatures were conducted, and it was concluded that by increasing the temperature, maximum engineering stress decreases while engineering strain at failure is increasing. On the other hand, by increasing the loading rate both maximum engineering stress and strain at failure are increasing.
Authors: A. Piątek, Roman Nowak, Z. Gburski
Abstract: A small titanium-decorated fullerene cluster (C60[TiH2]6)7 was studied by MD simulation over a wide range of energy, from the solid state to the vaporization of the nanosystem. The low energy, solid state structure of the cluster was obtained as a deformed pentagonal bipyramid. Several physical characteristics: the radial distribution function, the mean square displacement, the translational velocity autocorrelation function, translational diffusion coefficient, Lindemann index, etc., were calculated for a wide range of energy in the system.
Authors: M. Rizwan Malik, Tie Lin Shi, Zi Rong Tang, Ping Peng
Abstract: A growing scientific effort is being devoted to the study of nanoscale interface aspects such as thin-film adhesion, abrasive wear and nanofriction at surfaces by using the nanoscratching technique but there remain immense challenges. In this paper, a three-dimensional (3D) model is suggested for the molecular dynamics (MD) simulation and experimental verification of nanoscratching initiated from nano-indentation, carried out using atomic force microscope (AFM) indenters on Al-film/Si-substrate systems. Hybrid potentials such as Morse and Tersoff, and embedded atom methods (EAM) are taken into account together for the first time in this MD simulation (for three scratching conditions: e.g. orientation, depth and speed, and the relationship between forces and related parameters) in order to determine the mechanisms of nanoscratching phenomena. Salient features such as nanoscratching velocity, direction and depth - as well as indenter shape- and size-dependent functions such as scratch hardness, wear and coefficient of friction - are also examined. A remarkable conclusion is that the coefficient of friction clearly depends upon the tool rake-angle and therefore increases sharply for a large negative angle.
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