Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

Dshemuchadse J, Damasceno PF, Phillips CL, Engel M, Glotzer SC (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Proceedings of the National Academy of Sciences of the United States of America National Academy of Sciences

Book Volume: 118

Article Number: e2024034118

Journal Issue: 21

DOI: 10.1073/pnas.2024034118

Abstract

The rigid constraints of chemistry—dictated by quantum mechanics and the discrete nature of the atom—limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like.

Authors with CRIS profile

Michael Engel Professur für Modellierung von Selbstorganisationsprozessen

Involved external institutions

Argonne National Laboratory US United States (USA) (US) University of Michigan US United States (USA) (US)

How to cite

APA:

Dshemuchadse, J., Damasceno, P.F., Phillips, C.L., Engel, M., & Glotzer, S.C. (2021). Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials. Proceedings of the National Academy of Sciences of the United States of America, 118(21). https://dx.doi.org/10.1073/pnas.2024034118

MLA:

Dshemuchadse, Julia, et al. "Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials." Proceedings of the National Academy of Sciences of the United States of America 118.21 (2021).

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