MOLECULAR DYNAMICS STUDIES ON THE STRENGTH PREDICTION OF INTERFACE BETWEEN AL-AL4C3 IN METAL MATRIX NANOCOMPOSITES

In this study, molecular dynamics simulations (MD) will be applied to modelling the Al4C3-aluminum interface in aluminum nanocomposite, Al4C3 is an interface that results from the shaker mill process which becomes a bridge that plays an important role in Carbon particles with Aluminium Matrix and Based on observations from the TEM characterization, it is found that the relationship between Al orientation to Al4C3 is (111) (002) (220). The characteristics of the interface between Aluminum matrix and Al4C3 will be analyzed using uniaxial tension and shear test simulation. The atomic potential used in this simulation is the embedded atomic method (EAM) for Al, empirical-order intermolecular potential (AIREBO) for C and lennard jones for the reaction of Al-C atom. The result shows that, the interface orientation is Al matrix (002) || Al4C3 (003) has the highest interface strength compared to Al matrix (111) || Al4C3 (003) and Al matrix (200) Interface orientation || Al4C3 (003). Results from the molecular dynamics simulations are also discussed with analytical results obtained experimental

MOLECULAR DYNAMICS STUDIES ON THE STRENGTH PREDICTION OF INTERFACE BETWEEN AL-AL4C3 IN METAL MATRIX NANOCOMPOSITES

In this study, molecular dynamics simulations (MD) will be applied to modelling the Al4C3-aluminum interface in aluminum nanocomposite, Al4C3 is an interface that results from the shaker mill process which becomes a bridge that plays an important role in Carbon particles with Aluminium Matrix and Based on observations from the TEM characterization, it is found that the relationship between Al orientation to Al4C3 is (111) (002) (220). The characteristics of the interface between Aluminum matrix and Al4C3 will be analyzed using uniaxial tension and shear test simulation. The atomic potential used in this simulation is the embedded atomic method (EAM) for Al, empirical-order intermolecular potential (AIREBO) for C and lennard jones for the reaction of Al-C atom. The result shows that, the interface orientation is Al matrix (002) || Al4C3 (003) has the highest interface strength compared to Al matrix (111) || Al4C3 (003) and Al matrix (200) Interface orientation || Al4C3 (003). Results from the molecular dynamics simulations are also discussed with analytical results obtained experimental

Prediction of Thermal Conductivity of Two-Dimensional Superlattices of Graphene and Boron Nitride by Equilibrium Molecular Dynamics

Graphene is a promising material to design faster microprocessors given its exceptionally high thermal conductivity. However, due to its null electronic band gap, graphene must be combined with high-electric conductivity materials such as boron nitride to manufacture competitive alternatives to traditional semiconductors. Thus, the goal of this study is to determine the thermal conductivities and heat capacities of two-dimensional superlattices of graphene and boron nitride as a function of the secondary periodicity and interface orientation. We apply the Green-Kubo method to atomic trajectories calculated with Molecular Dynamics to determine the thermal conductivities of superlattices with periodicities between one and five in the armchair and zigzag orientations at 300 K. Results show that conductivities increase with decreasing periodicity, in good agreement with predictions made with Harmonic Lattice Dynamics. Thermal conductivities parallel to the interface are significantly higher than those perpendicular to the interface in the armchair configuration and vice versa in the zigzag orientation. Moreover, the heat capacities are practically independent of the periodicity and interface orientation up to 1500 K.