Theory, Modeling and Numerical Simulation

Atomistic Simulations of the Aluminum-Silicon Interfaces under Shear LoadingShock Loading of Bone-Inspired Metallic NanocompositesHydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab InterfacesIn-Diffusion and Out-Diffusion of Oxygen from a Composite Containing Random TrapsEffects of Supports on Hydrogen Adsorption on Pt ClustersFirst-Principles Calculations of Pd/Au(100) Interfaces with AdsorbatesIn-Plane Rotated Crystal Structure in Continuous Growth of Bismuth Cuprate Superconducting FilmDynamical Interaction between Thermally Activated Glide of Screw Dislocation and Self-Interstitial Clusters in Bcc FeThe Effects of Solute Segregation on the Evolution and Strength of Dislocation JunctionsPhysics Mechanisms Involved in the Formation and Recrystallization of Amorphous Regions in Si through Ion IrradiationHotspot Formation in Shock-Induced Void CollapseMolecular Dynamics Simulation of Nanocrystalline Tantalum under Uniaxial TensionDiffusion Mechanisms near Tilt Grain Boundaries in Ni3Al IntermetallidePhase-Transformation Wave Dynamics in LiFePO4 Molecular-Dynamics Analysis of the Structural Properties of Silica during CoolingAtomistic Simulations of Copper Precipitation and Radiation Induced Segregation in a-IronAb-Initio Calculation for the Study of Nano Scale Silicon Based Device StructureModelling of Elastic Modulus and Molecular Structure Interrelationship of an Oriented Crystalline PolymerReaction Rate as an Effective Tool for Analysis of Chemical Diffusion in SolidsSimulation of the Columnar-to-Equiaxed Transition in Alloy Solidification - The Effect of Nucleation Undercooling, Density of Nuclei in Bulk Liquid and Alloy Solidification Range on the TransitionSimulation of Surface-Enhanced Ordering in Smectic FilmsAtomic Scale Modelling of Materials: A Prerequisite for any Multi-Scale Approach to Structural and Dynamical PropertiesMorphological Evolution of Intragranular Void under the Thermal-Stress Gradient Generated by the Steady State Heat Flow in Encapsulated Metallic Films: Special Reference to Flip Chip Solder JointsEffect of C on Vacancy Migration in a-Iron