Computational materials science
Find out about research in this area.
Our research group explores the following topics:
- Electronic structure and molecular dynamics modelling, designing novel materials and capturing material properties.
- Changing dimensionality, to discover how material properties change from 3D to 2D to 1D
- Temperature and pressure, exploring how materials react to varying (sometimes severe) thermodynamic conditions.
Gallium and 2D materials
Gallium is the ultimate shape-shifter. Each of its many forms exhibits unique material properties that could be exploited for technological use. In this research, we used molecular dynamics simulations to demonstrate how the structure and material properties of small gallium clusters change with increasing temperature.
Two-dimensional materials can have properties drastically different from their bulk counterparts. We use density functional theory to study the electronic structure and properties of 2D materials.
Contact
For more information contact:
Krista Steenbergen
Group members
- Charlie Ruffman, postdoctoral researcher
- Stephanie Lambie, PhD student
Publications
- Unique surface patterns emerging during solidification of liquid metal alloys, Nature Nanotechnology
- A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters, Nano Letters
- Modulating the thermal and structural stability of gallenene via variation of atomistic thickness, Nanoscale Advances