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

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

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [1]; ORCiD logo [1];  [1]
+ Show Author Affiliations
  1. Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
  2. Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States); Columbia Univ., New York, NY (United States)
  3. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
OSTI Identifier:
1633766
Report Number(s):
IS-J-10,227
Journal ID: ISSN 1936-0851
Grant/Contract Number:  
AC02-07CH11358; EAR-1918126; EAR-1918134
Resource Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 14; Journal Issue: 6; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Nanoparticle; crystal gene; motif; material prediction; material design; chemical structure; cancer; equilibrium; lattices; phase diagrams

Citation Formats

Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai-Zhuang, and Ho, Kai-Ming. Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model. United States: N. p., 2020. Web. doi:10.1021/acsnano.0c00250.
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Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai-Zhuang, & Ho, Kai-Ming. Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model. United States. https://doi.org/10.1021/acsnano.0c00250
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Ren, Shang, Sun, Yang, Zhang, Feng, Travesset, Alex, Wang, Cai-Zhuang, and Ho, Kai-Ming. Mon . "Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model". United States. https://doi.org/10.1021/acsnano.0c00250. https://www.osti.gov/servlets/purl/1633766.
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@article{osti_1633766,
title = {Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model},
author = {Ren, Shang and Sun, Yang and Zhang, Feng and Travesset, Alex and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {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.},
doi = {10.1021/acsnano.0c00250},
journal = {ACS Nano},
number = 6,
volume = 14,
place = {United States},
year = {Mon Jun 01 00:00:00 EDT 2020},
month = {Mon Jun 01 00:00:00 EDT 2020}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1021/acsnano.0c00250
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