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Friday, October 30, 2020 – 12:00PM to 1:00PM
Presenter
Assistant Professor Vladan Stevanovic'
Title:
Toward Rational Discovery and Design of Metastable Materials
Virtual Address: https://duke.zoom.us/j/9088262425
Abstract: Metastable materials, including both crystalline and amorphous systems, are invaluable in our daily lives. Classic examples include diamond, amorphous SiO2 (glass) or solid chocolate. However, despite the relevance of metastable materials and despite a rather extensive knowledge of the phenomenology of metastability, our ability to rationally discover and design metastable forms of matter is rather limited. In this talk I will present our recent attempts to resolving some of the issues hindering rational discovery and design of metastable phases with the particular focus on covalent and partially ionic (semiconducting/insulating) systems. More specifically, I will discuss the experimental realizability (synthesizability) of metastable crystalline phases (polymorphs) in connection to various features of the potential energy surface[1] that can be assessed using modern first-principles calculations leading to a robust methodology to identifying realizable metastable states.