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cond-mat.mtrl-sci2025
Superionicity in Ammonium Polyhydrides at Extreme Pressures
Kyla de Villa, Xiaoyu Wang, Eva Zurek +1
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations…
cond-mat.mtrl-sci2024
Superconductivity in Dilute Hydrides of Ammonia under Pressure
Xiaoyu Wang, Nisha Geng, Kyla de Villa +2
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become…
cond-mat.mtrl-sci2019
Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search
Patrick Avery, Xiaoyu Wang, Davide M. Proserpio +5
Good agreement was found between experimental Vickers hardnesses, , of a wide range of materials and those calculated by three macroscopic hardness models that employ t…