The methodology for Molecular Dynamics simulations was first devised in the 1950s at the Los Alamos laboratory, as computational capability has expanded they have grown to form a critical part of materials development.
Our team has over 12 years experience with Molecular Dynamics, primarily using the LAMMPS and GULP simulation packages. Our work in this field has resulted in numerous publications and the development of our own Python API for a drastically increased workflow. We can offer surface energy simulations, find probable grain shapes, analyse preferential dopant/ substitution positions, calculate melting temperatures, and perform stress/strain calculations on grain boundaries.
To request the use simulation packages outside of LAMMPS and GULP send an enquiry.
Recent work by our team has focused on understanding the preferential grain shapes of FePt L10, a candidate material for future Hard Disk Drives due its thermal stability at low grain sizes. It's stability allows magnetically stable grains of single digit nanometer diameters. To make realistic predictions about its magnetic behaviour accurate models of structure will be required. A major part of structure is general grain shape, in order to examine this our team has performed simulations on compositionally identical, but morphologically divergent grains. The methodology has become part of our API, and has led to the development of several new tools which allow us to analyse grain surfaces and make predictions about preferability.
The demand for high performance hard permanent magnets has significantly increased over the last decade as electrical vehicle and windmill production has increased. Currently, critical parts of the supply chain are struggling to meet demand and the required resources are becoming ever scarcer. In an effort to combat this rare earth reduced magnets are being investigated by a number of teams across the world. Working with MagHEM, an international consortium of research institutes, the Japanese government, and the Toyota Motor Corporation we investigated one set of possible rare earth reduced magnets the RT12 phases. Through atomic substitution and dopant calculations we demonstrated the optimum range for titanium substitution into SmFe12, SmCo12, and NdFe12, giving structural reasons for the preferential positions [1,2].
[1] https://doi.org/10.1109/TMAG.2018.2832603
[2] https://doi.org/10.1109/TMAG.2019.2920214
