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Title: Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study

Abstract

Classical molecular dynamics (MD) simulations were used to investigate how free surfaces, as well as supporting substrates, affect phase separation in a NiAg alloy. Bulk samples, droplets, and droplets deposited on a graphene substrate were investigated at temperatures that spanned regions of interest in the bulk NiAg phase diagram, i.e., miscible and immiscible liquid, liquid-crystal, and crystal-crystal regions. Using MD simulations to cool down a bulk sample from 3000 K to 800 K, it was found that phase separation below 2400 K takes place in agreement with the phase diagram. When free surface effects were introduced, phase separation was accompanied by a core-shell transformation: spherical droplets created from the bulk samples became core-shell nanoparticles with a shell made mostly of Ag atoms and a core made of Ni atoms. When such droplets were deposited on a graphene substrate, the phase separation was accompanied by Ni layering at the graphene interface and Ag at the vacuum interface. Thus, it should be possible to create NiAg core-shell and layer-like nanostructures by quenching liquid NiAg samples on tailored substrates. Furthermore, interesting bimetallic nanoparticle morphologies might be tuned via control of the surface and interface energies and chemical instabilities of the system.

Authors:
; ; ; ; ORCiD logo; ORCiD logo; ; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1543347
Grant/Contract Number:  
Higher Education Research Experiences
Resource Type:
Published Article
Journal Name:
Nanomaterials
Additional Journal Information:
Journal Name: Nanomaterials Journal Volume: 9 Journal Issue: 7; Journal ID: ISSN 2079-4991
Publisher:
MDPI AG
Country of Publication:
Switzerland
Language:
English

Citation Formats

Allaire, Ryan H., Dhakane, Abhijeet, Emery, Reece, Ganesh, P., Rack, Philip D., Kondic, Lou, Cummings, Linda, and Fuentes-Cabrera, Miguel. Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study. Switzerland: N. p., 2019. Web. doi:10.3390/nano9071040.
Allaire, Ryan H., Dhakane, Abhijeet, Emery, Reece, Ganesh, P., Rack, Philip D., Kondic, Lou, Cummings, Linda, & Fuentes-Cabrera, Miguel. Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study. Switzerland. doi:10.3390/nano9071040.
Allaire, Ryan H., Dhakane, Abhijeet, Emery, Reece, Ganesh, P., Rack, Philip D., Kondic, Lou, Cummings, Linda, and Fuentes-Cabrera, Miguel. Sun . "Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study". Switzerland. doi:10.3390/nano9071040.
@article{osti_1543347,
title = {Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study},
author = {Allaire, Ryan H. and Dhakane, Abhijeet and Emery, Reece and Ganesh, P. and Rack, Philip D. and Kondic, Lou and Cummings, Linda and Fuentes-Cabrera, Miguel},
abstractNote = {Classical molecular dynamics (MD) simulations were used to investigate how free surfaces, as well as supporting substrates, affect phase separation in a NiAg alloy. Bulk samples, droplets, and droplets deposited on a graphene substrate were investigated at temperatures that spanned regions of interest in the bulk NiAg phase diagram, i.e., miscible and immiscible liquid, liquid-crystal, and crystal-crystal regions. Using MD simulations to cool down a bulk sample from 3000 K to 800 K, it was found that phase separation below 2400 K takes place in agreement with the phase diagram. When free surface effects were introduced, phase separation was accompanied by a core-shell transformation: spherical droplets created from the bulk samples became core-shell nanoparticles with a shell made mostly of Ag atoms and a core made of Ni atoms. When such droplets were deposited on a graphene substrate, the phase separation was accompanied by Ni layering at the graphene interface and Ag at the vacuum interface. Thus, it should be possible to create NiAg core-shell and layer-like nanostructures by quenching liquid NiAg samples on tailored substrates. Furthermore, interesting bimetallic nanoparticle morphologies might be tuned via control of the surface and interface energies and chemical instabilities of the system.},
doi = {10.3390/nano9071040},
journal = {Nanomaterials},
number = 7,
volume = 9,
place = {Switzerland},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.3390/nano9071040

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