Atomistic Modelling
Molecular Dynamics
Atomistic modelling at IFM includes investigations into mechanical behaviour and process interactions. Researchers at IFM have established collaboration with the research group of Prof Barend Thijsse at Delft University of Technology, The Netherlands. Studies are underway using the Camelion MD code to study phenomena associated with melt/substrate interactions critical to rapid solidification processes. Other research areas include the mechanical deformation of ferrous and non-ferrous alloys for example steel and magnesium.
Case Study 1. Rapid Solidification of Steel
A critical aspect in the rapid solidification of metallic melts are the physics that drive dynamic wetting that controls the heat transfer and hence solidification rate. Molecular dynamics simulations have been conducted by researchers at IFM and TU Delft to investigate the role of the atomic arrangement of substrates in dynamic wetting processes. Atomic scale simulations revealed enhanced wetting of amorphous substrates compared to their crystalline counterparts. This is due to the local ordering of liquid atoms in contact with a crystalline substrate, where the local liquid ordering templates to the crystalline structure of the substrate (ie liquid fcc atom positions when in contact with the copper substrate, but bcc atom positions when in contact with a molybdenum substrate). This research offers the potential to significantly increase productivity of rapid solidification processes.
Wetting of liquid copper droplet on (a)-(e) amorphous Mo substrate (f)-(j) crystalline Mo [100] substrate at T = 2024K, t = 7, 14, 71, 213 and 440ps
Collaboration:
- Delft Technical University, The Netherlands
