Polaris, the N8 High Performance computer, is being used to shed light on the composition and formation of diamonds.
Calculations involving surfaces of crystals are particularly challenging as the processes are complex and require accurate, quantum-chemical simulation techniques. Since an accurate model of a surface must have sufficient surface area and depth to realistically represent a real diamond surface, the number of atoms required for even the simplest model make these calculations very demanding.
A better understanding and optimisation of the composition and formation of diamonds is key to more effective identification of the origins of diamond, and differentiation between natural (geologically formed) and synthetic (man-made) diamonds.
It is also important for gaining a better understanding of advanced materials science which could be used in the development of low cost, high quality synthetic materials and technologies that could be used for novel applications in the fields of electronics, computing and advanced materials science.
One of the defects the N8 HPC helped the team gain a better understanding of was the ‘infrared’ centre – which has defied identification for decades.
The formation process of this infrared centre in both geological and laboratory conditions points clearly to the key chemical reactions involved in the rearrangement of nitrogen in diamonds. The identification of the structure and composition of this is of great importance for connections between the gemmological use of diamonds, earth sciences and materials science, and a recently appointed PhD student, sponsored by De Beers, will be building further on this work to address a wide range of defect-related problems.
“The very large number of simulations required to resolve these problems mean that progress could not have been made without the use of the N8 High Performance Computing facility.
Professor Briddon, Newcastle University
“All of the calculations were performed using our own AIMPRO modelling code, which runs with a very efficient parallel scaling and can routinely simulate systems comprised of approximately 1000 atoms. However, the use of a massively parallel computer system, such as N8 Polaris, was critical to enable the use of quantum chemical codes such as AIMPRO.”
“We have had excellent relationships with the team at Newcastle University and have been impressed with the expertise, enabled by N8HPC, which they have brought to bear on problems relevant to the diamond industry.”
Dr Philip Martineau, De Beers