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

Ren, Shang; Sun, Yang; Zhang, Feng; Travesset, Alex; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1021/acsnano.0c00250

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

Journal Article · Mon Jun 01 00:00:00 EDT 2020 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.0c00250· OSTI ID:1633766

^[1]; ^[2]; Zhang, Feng ^[3]; ^[1]; ^[1]; Ho, Kai-Ming ^[1]

Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States); Columbia Univ., New York, NY (United States)
Ames Lab., Ames, IA (United States)

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. Finally, we discuss the connection with packing models, phase diagrams with repulsive potentials, and the prediction of likely experimental superlattices.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; NSF

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1633766

Report Number(s):: IS-J--10,227

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 6 Vol. 14; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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

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