Title
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model
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)
