Computational Material Science

In the top panel, this three-atom thick crystal is shown as semiconductor that is non-conductive. An outward tug on the material (shown in the middle panel) clicks the crystal into a metallic, or conductive state. The third panel shows the crystal back in a non-conductive state. Credit: Karel-Alexander Duerloo

When looking at the next decade some predict that it will be characterised by progress on the brain, others by bio-engineering, others by a pervasive computation and communications structure based on objects (IoT) whilst others are envisioning dramatic opportunities brought up by Material Science.

It will be probably a bit of each as we will be living the next decade but we won't really know today how in the future that decade will be remembered.

I found that most people resonate a lot on the first three areas whilst very few are inclined to consider the latter. And yet, I feel that although it will probably run in the backstage of lay people perception it may be the single most important evolution leading to dramatic changes in the way we live. 

Scientists have learnt to do something that was, in a loose sense, the dream of XIII century alchemists, change the properties of a material. Never before these last years humans have been able to change the properties of a material. Even the progress of physics in the last century leading to the splitting and recombination of atoms, that made possibile to transform one material into another (thus effectively changing its physical properties), has been able to change the properties of a material. The first signs of these evolution are probably the ones that marked the advent of the transistors and subsequently of the optoelectronics: by inserting a few atoms into silicon researchers have been able to transform a semiconductor into a conductor and a low transparent medium into a very high transparent one (the optical fibre).

The advent of nanotechnology at the beginning of this century made possibile the creation of materials having quite different physical characteristics depending on "the way" the atoms where linked with one another, something that Nature has been doing from several hundreds million years (to see an example consider chalk and a seashell: they are both made with calcium carbonate but one is soft, the other is hard).

In the coming years engineers will be able to design a material at the computer setting the desired qualities required and then finding out, through simulation, what is the right structure of the atoms that deliver such properties, independently of the kind of atoms selected (although given a certain structure only few kinds of atoms would fit).

We have already seen progress in this area, one example being the graphene and its derivative. Mono layer materials are already being studied and they show very interesting and unique characteristics.

An example of this evolution is given by results published by researchers at Stanford. They have been able to discover working with a computer program that can simulate materials, given their atomic structure that by overlaying three -one atom- layers of molybdenum and tellurium they can have a sheet 3 atoms thick that can behave as a conductor or as an insulator depending on the stretching it is applied. This allows the development of electronic digital circuits that can be weaved into any material, including prosthetics, cloths, ...

What really makes me think is the capability that we are achieving of working at the bit level to create new atom structures fitting our needs. It is absolutely a first for humankind and it goes a step beyond Nature that managed to find out amazing structures by sorting them out of a chaotic evolution. In our case we are evolving by design!

Author - Roberto Saracco

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