Publication Date

6-23-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1633766

Report Number

IS-J 10227

DOI

10.1021/acsnano.0c00250

Journal Title

ACS Nano

Volume Number

14

Issue Number

6

First Page

6795

Last Page

6802

Abstract

A first-principles prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through the Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e., motifs, that provide a generalization of the four conventional Frank–Kasper polyhedral units. Our results show that metastable phases share the very same motifs as equilibrium phases. We discuss the connection with packing models, phase diagrams with repulsive potentials, and the prediction of likely experimental superlattices.

DOE Contract Number(s)

AC02-07CH11358; EAR-1918126; EAR-1918134

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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