271 citations · 490 across the 12 of their papers we have counts for
12 papers
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…
Single layer clathrane: A potential superconducting two-dimensional (2D) hydrogenated metal borocarbide
Xiaoyu Wang, Warren E. Pickett, Matthew N. Julian +2
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MMBC clathrates. First-principles…
Why MgIrH is predicted to be a high temperature superconductor, but CaIrH is not
Xiaoyu Wang, Warren Pickett, Micheal Hutcheon +2
The XMH family, consisting of an electropositive cation X and a main group metal M octahedrally coordinated by hydrogen, has been predicted to hold promise for high-tempera…
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…
Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
Katerina P. Hilleke, Xiaoyu Wang, Dongbao Luo +3
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has…
Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
Nisha Geng, Katerina P. Hilleke, Li Zhu +3
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of thi…
Topological Electride Phase of Sodium at High Pressures and Temperatures
Busheng Wang, Katerina P. Hilleke, Xiaoyu Wang +2
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150…
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
Xiaoyu Wang, Davide M Proserpio, Corey Oses +3
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an carbon framework that acts as a diamond anvil cell by cons…
A Little Bit of Carbon Can do a Lot for Superconductivity in HS
Xiaoyu Wang, Tiange Bi, Katerina P. Hilleke +3
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a car…
A Metastable CaSH Phase Composed of HS Honeycomb Sheets that is Superconducting Under Pressure
Yan Yan, Tiange Bi, Nisha Geng +2
Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. CaSH, CaSH, CaSH, and $I\ba…
Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures
Elliot Snider, Nathan Dasenbrock-Gammon, Raymond McBride +6
Room temperature superconductivity has been achieved under high pressure in an organically derived carbonaceous sulfur hydride with a critical superconducting transition temperatur…
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…