#computational modelling

Credit: Pelin Tozman, AMBER and CRANN Institute, Trinity College Dublin. 

The atomic structure of a manganese-platinum-palladium mixture (Mn2PtPd). Each colour shows the distribution of a different element. The uniformity for each material – with the exception of the small spots indicating a different phase state – matches the predictions for a stable three-element material.  

1. Materials scientists at Duke University, USA, have predicted and created two new magnetic materials using computational models.

2. Traditionally, the process of discovering new magnetic materials is one of trial and error, but this approach uses computer models to screen potential materials and build prototypes.

3. The researchers focused on the Heusler alloys, a group of compounds known to contain several magnets. 

4. One of the materials synthesised was made of cobalt, manganese and titanium (Co2MnTi), while the other was made of manganese, platinum and palladium (Mn2PtPd). The latter material is antiferromagnetic, meaning that, while it has no internal magnetic moment, its electrons respond to external magnetic fields.

5. The absence of rare earth elements in this new magnetic material is crucial. Rare earth elements are expensive and, with their supply monopolised by China, their price is volatile.

To read Accelerated discovery of new magnets in the Heusler alloy family in full, visit bit.ly/2poRzRm

Modelling from the cell through the individual to the host population for #coronavirus, #COVID-19, #infection_rate via #multiscale_modelling and #interdisciplinary_science

During the lock-down in the UK due to the coronavirus pandemic, I have been reading about viruses and the modelling of them.  It is a multi-disciplinary and multi-scale problem; so, something that engineers should be well-equipped to tackle.  It is a multi-scale because we need to understand the spread of the virus in the human population so that we can control it, we need to understand the…

Fake facts & untrustworthy predictions

I need to confess to writing a misleading post some months ago entitled ‘In Einstein’s footprints?‘ on February 27th 2019, in which I promoted our 4th workshop on the ‘Validation of Computational Mechanics Models‘ that we held last month at Guild Hall of Carpenters [Zunfthaus zur Zimmerleuten] in Zurich.  I implied that speakers at the workshop would be stepping in Einstein’s footprints when they…

On the trustworthiness of multi-physics models

I stayed in Sheffield city centre a few weeks ago and walked past the standard measures in the photograph on my way to speak at a workshop.  In the past, when the cutlery and tool-making industry in Sheffield was focussed around small workshops, or little mesters, as they were known, these standards would have been used to check the tools being manufactured.  A few hundred years later, the range…

On the trustworthiness of multi-physics models

I stayed in Sheffield city centre a few weeks ago and walked past the standard measures in the photograph on my way to speak at a workshop.  In the past, when the cutlery and tool-making industry in Sheffield was focussed around small workshops, or little mesters, as they were known, these standards would have been used to check the tools being manufactured.  A few hundred years later, the range…