Mark Asta

Feb 16, 2024 | nature.com | Sheng Yin |Qin Yu |Jun Ding |Colin Ophus |Mark Asta |Robert Ritchie

AbstractHigh or medium- entropy alloys (HEAs/MEAs) are multi-principal element alloys with equal atomic elemental composition, some of which have shown record-breaking mechanical performance. However, the link between short-range order (SRO) and the exceptional mechanical properties of these alloys has remained elusive.

Mar 31, 2023 | nature.com | Fritz Körmann |Mark Asta

The problem inherent to sampling millions of configurations with DFT is its low computational efficiency. To address this issue, energies and forces derived from quantum mechanics must be obtained from a simpler mathematical format for the interatomic interactions between atoms, but finding accurate interactions that best mimic the multi-body relations between real atoms is not straightforward.