Molecular Simulation for Nanotechnologies: Application to Industry

Abstract

In this plenary talk we will give examples of molecular simulations carried by us in relation to the nanotechnology and application to industrial problems in collaboration with industry people. This is the point of the presentation that can demonstrate the possibility of molecular simulations to solve real problems existing in industries. Here are two topics exhibited, electrodeposition in nano-scales and martensite transformation, which are essentially independent to each other, but it turns out that these molecular simulations work quite well. The electrodeposition involves a number of complex processes which take place near the interface between the solution and the solid substrate, which are not only classical dynamics in motions of particles, but also the quantum mechanical process like the exchange of electrons in adsorption and evaporation of metal atoms and metal ions. Here we are trying to develop a coarse-grained, or smart, model to examine large-scale phenomena. In the second part we will examine for the first time how the atomistic model can be predictable the martensite transformation in bulk. This is a typical case, in which many-body interactions are essential, and depends pretty much on the boundary condition, i.e. free boundary or periodic boundary. For the free-boundary condition the martensite transformation is rather easy to predict, while for the periodic-boundary condition it has never successfully been obtained so far using molecular dynamics (MD) simulation. Below we will discuss about these two topics separately.

Keywords:

• Electrodeposition
• Kinetic Monte Carlo method
• Damascene plating
• Martensitic transformations
• Molecular dynamics simulation
• Modified embedded atom method
• NiAl alloy