About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Toward Rational Design and Discovery of Metastable Materials |
Author(s) |
Vladan Strevanovic |
On-Site Speaker (Planned) |
Vladan Strevanovic |
Abstract Scope |
Metastable solids, such as diamond, glass or solid chocolate, are invaluable in our daily lives. However, despite a rather extensive knowledge of metastability our ability to rationally discover and design metastable forms of matter is rather limited. In this talk I will discuss realizability of metastable crystalline phases (polymorphs) as related to the volumes of configuration space occupied by the local minima on the potential energy surface; and how an alternative description of glassy solids can be developed from the statistical treatment of crystalline local minima obtained from the first-principles random structure search. I will also describe key results from our recent work on large-scale predictions of the kinetics of polymorphic transformations. In all of these areas our recent developments offer a path to quantitative predictions of relevant properties without experimental inputs, which opens the door to fully predictive description and future design of metastable materials for various applications. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |