Papers by Keyword: Molecular Dynamic Simulation

Abstract: Interfaces are important for many properties and applications of multiphase materials. This is particular true for particle-reinforced polymer composites, where the interfacial characteristics between particle and polymer play a crucial role in load transfer and mechanical properties. In polymer nanocomposites, the adhesion strength between particle and polymer matrix is a major factor in determining their mechanical properties. In this work, we present our recent study towards the quantification of the interaction strength at the interface of clay-based polymer nanocomposites by molecular dynamics simulation.

Abstract: Goethite (α-FeOOH) nanorods could be prepared by a surfactant directed approach in aqueous solution at ambient conditions. In this approach, it is observed that the surfactants (e.g, cetyltrimethylammonium bromide (CTAB) and tetraethylamine chloride (TEAC)) play a key role in the growth of goethite nanorods under the reported conditions. The molecular dynamics (MD) method is used to understand the underlying principle governing particle formation and growth through the analysis of the interaction energies between the crystal surfaces and the surfactant molecules. The findings will be useful for understanding the growth mechanism of anisotropic particles and their surface coatings with heterogeneous materials for desired functional properties.

Abstract: The properties of interphase in polymer composites are often different from those of bulk polymer matrix, which may include chemical, physical, microstructural, and mechanical properties. The nature of interphase is critical to the overall properties and performance of polymer materials, in particular in nanofiller reinforced composites. Experimental efforts have been made to determine the effective interphase thickness and its properties, for example, by nanoindentation and nanoscratch techniques. Yet, it is very difficult to quantify the interphase and its properties because of its nanoscale nature and the unclear boundary. In this regard, computer simulation, e.g., molecular dynamics, provides an effective tool to characterize such interphase and the properties. In this work, molecular dynamics simulations are applied to quantify the interphase thickness in clay-based polymer nanocomposites. Then, the mechanical properties of the so-called effective nanofiller (i.e., the physical size of nanofiller plus the thickness of interphase) will be determined by a series of simulations.

Abstract: Molecular dynamics (MD) simulations based on a plastic crystal model (PCM) were performed for a Pd0.4Ni0.4P0.2 alloy in Metal-Metalloid (M-MLD) type of bulk metallic glass (BMG). Two kinds of clusters of cubeoctahedron capped with four half-octahedra and trigonal prism were used as initial atomic arrangements of the Pd0.4Ni0.4P0.2 alloy. Random rotations of clusters around their centers of gravity and subsequent structural relaxation vitrified the alloy. The high glass-forming ability of the Pd0.4Ni0.4P0.2 alloy is due to the critically-percolated, cluster-packed structure that is a universal feature for both M-MLD and M-M types of BMGs.

Abstract: After preparing samples (3mm long×4mm wide×36mm high) of Al2O3-MgAlON composites and sintered at 1500°C for 2 h in N2 atmosphere, samples’ cracks were carved by a Vickers hardometer’s pressing head on the center of the sample surface (4 mm×36 mm). Subsequently, the cracks were healed at 1000°C-1550°C for 6 h respectively. Effects of healing temperature on sample’s strength, crack healing dynamics and its molecular dynamics simulation were investigated. The results suggested that: the optimum range of cracks healing temperature was 1300°C-1550°C, and the healing process accelerated at 1300°C, meanwhile, the strength of samples increased significantly. Cracks completely healing finished at 1550°C. The dynamics equation of crack healing was lnν = -Q/kT+lnC. Through characterizing the crack healing rate with the recovering rate of sample’s strength, the diffusion activation energy Q = 4.264 × 10-30 J•K-1 and diffusion constant C=7.359 were claimed. The result of the molecular dynamics simulation suggested that cracks healing process was caused by diffusion could be divided into five stages: passivation of crack tips, formation of salient island, crack shrinkage, generation of secondary crack, and complete healing.

Abstract: The microstructure evolution during sintering and preparation of nanoceramic materials is studied by molecular dynamics (MD) simulation. A 3D model for nanoceramic crystal body including mainly crystal planes of (100) and (110) is developed. This model is used to simulate the hot pressing of nanoceramic, especially for SiC, by rapid heating-up and cooling-down under certain pressure. In this model, the Tersoff potential function is used to simulate the interatomic force between atoms. The microstructure during melting process and crystallizing process are investigated by analyzing energy evolution, pair correlation function and the graph of instantaneous place of the atoms. The results show that the microstructure is amorphous after melting, and crystal planes of (100) and (110) are different in density, melting point and microstructure, showing anisotropy.

Abstract: In this investigation, we focused on the effects of pressure on the melting of elements Cu, Pd as well as Pd3Cu order alloy. We have performed molecular dynamics based computations of the variation of the physical properties of the elements Cu, Pd and Pd3Cu alloy with pressure and temperature. The quantum Sutton-Chen many-body interatomic potentials have been used for these elements, and the standard mixing rule has been used to obtain the parameters of this potential for the alloy state. This molecular dynamics simulation was performed in the NPT ensemble. Our study enabled us to predict the thermodynamic properties such as melting temperature, isobaric heat capacity as well as the lattice thermal expansion. The temperature dependence of energy and density were calculated at high pressure. Moreover, we presented the variation of the melting temperature, heat capacity as well as the thermal expansion of the crystal with pressure. The obtained results showed that the melting temperature increase with increasing pressure and isobaric heat capacity as well as lattice thermal expansion decrease with increasing pressure. Our computed results are in reasonable agreement with the experimental data where they are available.

Abstract: Variable charge molecular dynamic simulations have been performed to study the diffusion mechanisms of oxygen atoms (O) in nickel (Ni) in the temperature range 950-1600 K and the very first steps of oxidation of monocrystalline nickel surfaces at 300 K and 950 K. The oxygen diffusivity can be well described by an Arrhenius law over the temperature range considered. The oxygen diffusion coefficient has been analysed and values of Ea = 1.99 eV for the activation energy and D0 = 39 cm2.s-1 for the pre-exponential factor were obtained. The first steps growth of the oxide layer show that after the dissociative chemisorption of the oxygen molecules on nickel surface, the oxidation leads to an island growth mode as observed experimentally.

Abstract: Advanced fabrication techniques to miniaturize electromechanical systems have brought us into the regime of nanoelectromechanical systems (NEMS). Understanding the mechanical properties of NEMS components is of fundamental importance in the operation of these devices. In this paper, we have reported the deformation behavior of a single-crystal simply supported nano-beam under the uniformly distributed load. By using the molecular dynamics simulation, we have investigated the influence of span the nano-beam on the bending characters. Due to surface effect, the nano-beam shows a different behavior under the uniformly distributed load.