About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Discovery and Characterization of 1D Inorganic Polymers Through Datamining and Density Functional Theory |
Author(s) |
Joshua Paul, Janet Lu, Sohum Shah, Stephen Xie, Richard G Hennig |
On-Site Speaker (Planned) |
Joshua Paul |
Abstract Scope |
Two-dimensional (2D) materials have been a topic of significant study since the discovery of free-standing graphene in 2004. One-dimensional (1D) materials are a much less studied class of sub-periodic materials but are not lacking in interesting phenomena. We search the MaterialsProject database for bulk materials composed of aligned 1D chains and isolate them, identifying several hundred inorganic polymers. We then focus our calculations to those with d and f-valence elements and calculate the stability, electronic, and magnetic characteristics of the systems. We compare the stability of the chains calculated to those that have been synthesized to propose an initial standard for determining metastability of 1D materials. Following, we identify a range of electronic behavior in these chains, including half-metals, band gaps greater than 3 eV, and magnetic insulators with differing band gaps greater than 2 eV. We then identify potential challenges in preparing these materials and characterizing their magnetic behavior. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |