Condensed Matter Seminars

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Thursday, April 29, 2021
3:15 PM
Online, Room via Zoom
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The pressure variable opens the door towards the synthesis of materials with unique properties, e.g. superconductivity, hydrogen storage media, high-energy density and superhard materials. Under pressure elements that would not normally combine may form stable compounds or they may adopt novel stoichiometries. As a result, we cannot use our chemical intuition developed at 1 atm to predict phases that become stable when compressed.

To facilitate the prediction of the crystal structures of novel materials, without any experimental information, we have deve loped XtalOpt, an evolutionary algorithm for crystal structure prediction. XtalOpt has been applied to predict the structures of hydrides with unique compositions that become stable at pressures attainable in diamond anvil cells. In the ternary hydride system two different classes of superconductors composed of S and H atoms have been discovered - methane intercalated H3S perovskites with the CSH7 stoichiometry, and phases containing SH honeyco mb sheets. We also predict a superconducting RbB3Si3 phase in the bipartite sodalite structure that could be synthesized at mild pressures and quenched to 1 atm.

To add a speaker, send an email to phys-speakers@Virginia.EDU. Please include the seminar type (e.g. Condensed Matter Seminars), date, name of the speaker, title of talk, and an abstract (if available).