Breaking Boundaries: Simulating a Crystal Stronger than Diamond with Frontier Supercomputer

By: | March 24th, 2024

Unveiling BC8: A Diamond’s Tougher Rival

Scientists have achieved a breakthrough in the pursuit of ultra-strong materials by leveraging the Frontier supercomputer. Their simulations have illuminated the potential creation of a crystal structure – BC8 – speculated to be 30% stronger than diamond, the current epitome of hardness.

This new material, BC8, characterized by an eight-atom body-centered cubic arrangement of carbon atoms, lacks the weak points present in diamond’s structure, which could lead to fractures.

Exploring the Strength of BC8

Researchers theorize that subjecting carbon-rich exoplanet-like conditions to a chemical reaction could yield a crystal containing eight carbon atoms. Theoretically, this crystal could endure about 30 percent more compression than diamonds. If synthesized under standard atmospheric conditions on Earth, it could become a super-diamond capable of withstanding pressures exceeding 10 million atmospheres.

While prior attempts to create the BC8 phase faltered, recent astronomical findings suggest its potential presence on carbon-rich exoplanets due to their significant mass and pressure. Employing advanced simulations on the Frontier exascale computer, researchers scrutinized diamond stability under extreme pressure. With the aid of machine learning, they precisely comprehended atomic interactions across diverse temperature and pressure settings.

This research harbors immense promise for developing exceptionally robust materials, applicable in crafting sharper tools, sturdier coatings, and components for harsh environments. The study’s triumph underscores how supercomputers like Frontier can accelerate scientific breakthroughs as well as propel materials science forward.

Nidhi Goyal

Nidhi is a gold medalist Post Graduate in Atmospheric and Oceanic Sciences.

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