Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials
Abstract
Which crystal structures are possible if the restrictions of the quantum realm are lifted? Our knowledge of ordered particle geometries was previously restricted to the kinds of structures observable in hard condensed matter—on the atomic scale. Here, we use freely tunable computational models to represent particles with variable properties, and we determine the crystal structures into which they self-assemble. The resulting arrangements often correspond to structures known from atomic-scale materials; however, we discover a comparable number of previously unknown crystal structures with different local coordination motifs, incompatible with the limitations of the chemical bond. Our results can be used to engineer soft condensed matter with unprecedented, ordered geometries, paving the way toward materials with potentially novel properties.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 17, 2021
- Source ID
- 10.1073/pnas.2024034118
Entities
People
- Carolyn L. Phillips
- Julia Dshemuchadse
- Michael Engel
- Pablo F Damasceno
- Sharon Glotzer
Organizations
- Argonne National Laboratory
- Deutsche Gesellschaft für Erziehungswissenschaft
- Division of Materials Research
- Friedrich-Alexander-Universität Erlangen-Nürnberg
- German Research Foundation
- United States Department of Defense
- University of Michigan