In an unprecedented use of computational might, researchers have harnessed the power of the world’s fastest supercomputer, Frontier, to predict the process of synthesizing a material believed to be tougher than a diamond. Housed at the Department of Energy’s Oak Ridge National Laboratory, the HPE Cray EX system played a crucial role in mapping the strategies for creating a superdense form of carbon known as BC8, as reported in a recent study.
This potential "superdiamond" has thus far eluded successful laboratory synthesis due to the extreme conditions needed, which include pressures 10 million times that of Earth's atmosphere and sun-like temperatures. Despite these daunting requirements, Frontier's exascale speed, exceeding 1 quintillion calculations per second, has made research in this area viable. “It’s the ultimate challenge of high-pressure physics,” Ivan Oleynik of the University of South Florida told the Oak Ridge National Laboratory news team.
Diamonds, nature's hardest known material, form when carbon atoms are subjected to immense heat and pressure. They are utilized in industrial applications, from drilling through bedrock to precision cutting tools. BC8 is theorized to be composed of eight carbon atoms to a diamond's four and is speculated to exist naturally under extreme conditions within the cores of giant exoplanets.
The simulation leveraged a novel machine-learning model, which required an expansive dataset on carbon states, including BC8. “We basically fingerprinted every atomic environment around each atom in a billion-atom system that could result during the system’s evolution at extreme pressures and temperatures,” Oleynik said, according to the Oak Ridge National Laboratory article. The computational infrastructure of Frontier, with its hybrid GPU and CPU architecture, was able to process simulations at 50 times the speed of its closest competitors, overcoming the limitations of traditional supercomputers.
By employing Frontier’s capabilities, the research team executed molecular dynamics simulations over millions of time steps involving over a billion atoms. This allowed them to examine the atomic-scale transformation from diamond to BC8 and determine the specific sequence of conditions necessary for the BC8 phase to form. Oleynik and his team's findings are now being tested at Lawrence Livermore National Laboratory’s National Ignition Facility, with the hope that Frontier’s calculations will lead to successful synthesis. “Thanks to Frontier, we have a good chance of success,” expressed Oleynik. The research, supported by the DOE Office of Science, not only advances the field of high-pressure physics but potentially paves the way for new industrial materials.
