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

Allaire, Ryan H.; Dhakane, Abhijeet; Emery, Reece; Ganesh, P.; Rack, Philip D.; Kondic, Lou; Cummings, Linda; Fuentes-Cabrera, Miguel

doi:10.3390/nano9071040

Title: Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni_0.5Ag_0.5: A Molecular Dynamics Study

Journal Article · 21 July 2019 · Nanomaterials

DOI: https://doi.org/10.3390/nano9071040 · OSTI ID:1543347

Allaire, Ryan H. ^[1]; Dhakane, Abhijeet ^[2]; Emery, Reece ^[3]; Ganesh, P. ^[2];

^[4];

^[1]; Cummings, Linda ^[1];

^[2]

New Jersey Institute of Technology, Newark, NJ (United States). Dept. of Mathematical Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering

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.

View Journal Article

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725; Office of Science User Facility; Office of Science Graduate Student Research Program; Director Discretionary allocation at Titan supercomputer; Higher Education Research Experiences

OSTI ID:: 1543347

Alternate ID(s):: OSTI ID: 1628511

Journal Information:: Nanomaterials, Vol. 9, Issue 7; ISSN 2079-4991

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (60)

Spinodal Dewetting in Liquid Crystal and Liquid Metal Films Herminghaus, S. Science, Vol. 282, Issue 5390 https://doi.org/10.1126/science.282.5390.916	journal	October 1998
Spreading and orientation of silver nano-drops over a flat graphene substrate: An atomistic investigation Kumar, Sunil Carbon, Vol. 138 https://doi.org/10.1016/j.carbon.2018.05.057	journal	November 2018
Formation of nanoparticles from laser irradiated Au thin film on SiO2/Si: Elucidating the Rayleigh-instability role Ruffino, F.; Pugliara, A.; Carria, E. Materials Letters, Vol. 84 https://doi.org/10.1016/j.matlet.2012.06.055	journal	October 2012
Pulsed-laser-induced dewetting in nanoscopic metal films: Theory and experiments Trice, Justin; Thomas, Dennis; Favazza, Christopher Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235439	journal	June 2007
Exploiting the Marangoni Effect To Initiate Instabilities and Direct the Assembly of Liquid Metal Filaments Hartnett, C. A.; Seric, I.; Mahady, K. Langmuir, Vol. 33, Issue 33 https://doi.org/10.1021/acs.langmuir.7b01655	journal	August 2017
Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation Tavazza, F.; Senftle, T. P.; Zou, C. The Journal of Physical Chemistry C, Vol. 119, Issue 24 https://doi.org/10.1021/acs.jpcc.5b01275	journal	June 2015
Self-Assembly versus Directed Assembly of Nanoparticles via Pulsed Laser Induced Dewetting of Patterned Metal Films Fowlkes, Jason D.; Kondic, Lou; Diez, Javier Nano Letters, Vol. 11, Issue 6 https://doi.org/10.1021/nl200921c	journal	June 2011
Effects of epitaxial strain on the melting of supported nickel nanoparticles Schebarchov, D.; Hendy, S. C. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085407	journal	August 2011
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Coexistence of spinodal instability and thermal nucleation in thin-film rupture: Insights from molecular levels Nguyen, Trung Dac; Fuentes-Cabrera, Miguel; Fowlkes, Jason D. Physical Review E, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevE.89.032403	journal	March 2014
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144113	journal	April 2004
Molecular dynamics for low temperature plasma–surface interaction studies Graves, David B.; Brault, Pascal Journal of Physics D: Applied Physics, Vol. 42, Issue 19 https://doi.org/10.1088/0022-3727/42/19/194011	journal	September 2009
Competing Liquid Phase Instabilities during Pulsed Laser Induced Self-Assembly of Copper Rings into Ordered Nanoparticle Arrays on SiO ₂ Wu, Y.; Fowlkes, J. D.; Roberts, N. A. Langmuir, Vol. 27, Issue 21 https://doi.org/10.1021/la203165v	journal	November 2011
Thermocapillary effects in driven dewetting and self assembly of pulsed-laser-irradiated metallic films Atena, A.; Khenner, M. Physical Review B, Vol. 80, Issue 7 https://doi.org/10.1103/PhysRevB.80.075402	journal	August 2009
Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates Fowlkes, Jason; Horton, Scott; Fuentes-Cabrera, Miguel Angewandte Chemie, Vol. 124, Issue 35 https://doi.org/10.1002/ange.201202113	journal	July 2012
Molecular dynamics study of the dewetting of copper on graphite and graphene: Implications for nanoscale self-assembly Fuentes-Cabrera, Miguel; Rhodes, Bradley H.; Fowlkes, Jason D. Physical Review E, Vol. 83, Issue 4 https://doi.org/10.1103/PhysRevE.83.041603	journal	April 2011
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Simultaneous In-Situ Synthesis and Characterization of Co@Cu Core-Shell Nanoparticle Arrays McKeown, Joseph T.; Wu, Yueying; Fowlkes, Jason D. Advanced Materials, Vol. 27, Issue 6 https://doi.org/10.1002/adma.201404374	journal	December 2014
Self-organized bimetallic Ag–Co nanoparticles with tunable localized surface plasmons showing high environmental stability and sensitivity Sachan, R.; Yadavali, S.; Shirato, N. Nanotechnology, Vol. 23, Issue 27 https://doi.org/10.1088/0957-4484/23/27/275604	journal	June 2012
Influence of surface segregation on wetting of liquid metal alloys Bozack, M. J.; Bell, A. E.; Swanson, L. W. The Journal of Physical Chemistry, Vol. 92, Issue 13 https://doi.org/10.1021/j100324a047	journal	June 1988
Wetting of graphite by nickel as affected by the liquid-phase dissolution process of carbon Naidich, Yu. V.; Perevertailo, V. M.; Nevodnik, G. M. Soviet Powder Metallurgy and Metal Ceramics, Vol. 10, Issue 1 https://doi.org/10.1007/BF00798047	journal	January 1971
Pulsed laser dewetting of nickel catalyst for carbon nanofiber growth Guan, Y. F.; Pearce, R. C.; Melechko, A. V. Nanotechnology, Vol. 19, Issue 23 https://doi.org/10.1088/0957-4484/19/23/235604	journal	May 2008
Measurement and modelling of the wettability of graphite by a silver–tin (Ag–Sn) liquid alloy Weltsch, Zoltán; Lovas, Antal; Takács, János Applied Surface Science, Vol. 268 https://doi.org/10.1016/j.apsusc.2012.11.150	journal	March 2013
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments Luo, Sheng-Nian; Ahrens, Thomas J.; Çağın, Tahir Physical Review B, Vol. 68, Issue 13 https://doi.org/10.1103/PhysRevB.68.134206	journal	October 2003
Molecular dynamics simulations of silver nanocluster supported on carbon nanotube Akbarzadeh, Hamed; Yaghoubi, Hamzeh Journal of Colloid and Interface Science, Vol. 418 https://doi.org/10.1016/j.jcis.2013.12.006	journal	March 2014
On the Breakup of Patterned Nanoscale Copper Rings into Droplets via Pulsed-Laser-Induced Dewetting: Competing Liquid-Phase Instability and Transport Mechanisms Wu, Yueying; Fowlkes, Jason D.; Rack, Philip D. Langmuir, Vol. 26, Issue 14 https://doi.org/10.1021/la1013818	journal	July 2010
Robust nanopatterning by laser-induced dewetting of metal nanofilms Favazza, Christopher; Kalyanaraman, Ramki; Sureshkumar, Radhakrishna Nanotechnology, Vol. 17, Issue 16 https://doi.org/10.1088/0957-4484/17/16/038	journal	August 2006
Hierarchical Nanoparticle Ensembles Synthesized by Liquid Phase Directed Self-Assembly Fowlkes, J. D.; Roberts, N. A.; Wu, Y. Nano Letters, Vol. 14, Issue 2 https://doi.org/10.1021/nl404128d	journal	January 2014
Intrinsic contact angle and contact interaction between liquid silver and solid graphite Lee, Joonho; Seo, Kazufumi; Hirai, Nobumitsu Metals and Materials International, Vol. 13, Issue 2 https://doi.org/10.1007/BF03027556	journal	March 2007
Instability of Nano- and Microscale Liquid Metal Filaments: Transition from Single Droplet Collapse to Multidroplet Breakup Hartnett, C. A.; Mahady, K.; Fowlkes, J. D. Langmuir, Vol. 31, Issue 50 https://doi.org/10.1021/acs.langmuir.5b03598	journal	December 2015
Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling Nguyen, Trung Dac; Fuentes-Cabrera, Miguel; Fowlkes, Jason D. Langmuir, Vol. 28, Issue 39 https://doi.org/10.1021/la303093f	journal	September 2012
Relation between the Wetting Property and Electrical Conduction of Silver-Gold (Ag-Au) Alloys Hlinka, József; Weltsch, Zoltán Periodica Polytechnica Transportation Engineering, Vol. 41, Issue 2 https://doi.org/10.3311/PPtr.7108	journal	January 2013
Electron Energy Loss Spectroscopy Study of the Full Plasmonic Spectrum of Self-Assembled Au–Ag Alloy Nanoparticles: Unraveling Size, Composition, and Substrate Effects Wu, Yueying; Li, Guoliang; Cherqui, Charles ACS Photonics, Vol. 3, Issue 1 https://doi.org/10.1021/acsphotonics.5b00548	journal	December 2015
Instability of Liquid Cu Films on a SiO ₂ Substrate González, Alejandro G.; Diez, Javier A.; Wu, Yueying Langmuir, Vol. 29, Issue 30 https://doi.org/10.1021/la4009784	journal	July 2013
Wetting and surface tension measurements on gold alloys Ricci, Enrica; Novakovic, Rada Gold Bulletin, Vol. 34, Issue 2 https://doi.org/10.1007/BF03214811	journal	June 2001
Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag Pan, Zhiliang; Borovikov, Valery; Mendelev, Mikhail I. Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 7 https://doi.org/10.1088/1361-651X/aadea3	journal	September 2018
Pulsed laser dewetting of patterned thin metal films: A means of directed assembly Rack, Philip D.; Guan, Yingfeng; Fowlkes, Jason D. Applied Physics Letters, Vol. 92, Issue 22 https://doi.org/10.1063/1.2939436	journal	June 2008
Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates Fowlkes, Jason; Horton, Scott; Fuentes-Cabrera, Miguel Angewandte Chemie International Edition, Vol. 51, Issue 35 https://doi.org/10.1002/anie.201202113	journal	July 2012
Nanoparticle assembly via the dewetting of patterned thin metal lines: Understanding the instability mechanisms Kondic, Lou; Diez, Javier A.; Rack, Philip D. Physical Review E, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevE.79.026302	journal	February 2009
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Real-Time Observation of Nanosecond Liquid-Phase Assembly of Nickel Nanoparticles via Pulsed-Laser Heating McKeown, Joseph T.; Roberts, Nicholas A.; Fowlkes, Jason D. Langmuir, Vol. 28, Issue 49 https://doi.org/10.1021/la303657e	journal	October 2012
Thermocapillary effects in driven dewetting and self-assembly of pulsed laser-irradiated metallic films Atena, A.; Khenner, M. arXiv https://doi.org/10.48550/arxiv.0810.2511	text	January 2008
Simultaneous In-Situ Synthesis and Characterization of Co@Cu Core-Shell Nanoparticle Arrays McKeown, Joseph T.; Wu, Yueying; Fowlkes, Jason D. Advanced Materials, Vol. 27, Issue 6 https://doi.org/10.1002/adma.201404374	journal	December 2014
Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates Fowlkes, Jason; Horton, Scott; Fuentes-Cabrera, Miguel Angewandte Chemie International Edition, Vol. 51, Issue 35 https://doi.org/10.1002/anie.201202113	journal	July 2012
Measurement and modelling of the wettability of graphite by a silver–tin (Ag–Sn) liquid alloy Weltsch, Zoltán; Lovas, Antal; Takács, János Applied Surface Science, Vol. 268 https://doi.org/10.1016/j.apsusc.2012.11.150	journal	March 2013
Molecular dynamics simulations of silver nanocluster supported on carbon nanotube Akbarzadeh, Hamed; Yaghoubi, Hamzeh Journal of Colloid and Interface Science, Vol. 418 https://doi.org/10.1016/j.jcis.2013.12.006	journal	March 2014
Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation Tavazza, F.; Senftle, T. P.; Zou, C. The Journal of Physical Chemistry C, Vol. 119, Issue 24 https://doi.org/10.1021/acs.jpcc.5b01275	journal	June 2015
Electron Energy Loss Spectroscopy Study of the Full Plasmonic Spectrum of Self-Assembled Au–Ag Alloy Nanoparticles: Unraveling Size, Composition, and Substrate Effects Wu, Yueying; Li, Guoliang; Cherqui, Charles ACS Photonics, Vol. 3, Issue 1 https://doi.org/10.1021/acsphotonics.5b00548	journal	December 2015
On the Breakup of Patterned Nanoscale Copper Rings into Droplets via Pulsed-Laser-Induced Dewetting: Competing Liquid-Phase Instability and Transport Mechanisms Wu, Yueying; Fowlkes, Jason D.; Rack, Philip D. Langmuir, Vol. 26, Issue 14 https://doi.org/10.1021/la1013818	journal	July 2010
Competing Liquid Phase Instabilities during Pulsed Laser Induced Self-Assembly of Copper Rings into Ordered Nanoparticle Arrays on SiO ₂ Wu, Y.; Fowlkes, J. D.; Roberts, N. A. Langmuir, Vol. 27, Issue 21 https://doi.org/10.1021/la203165v	journal	November 2011
Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling Nguyen, Trung Dac; Fuentes-Cabrera, Miguel; Fowlkes, Jason D. Langmuir, Vol. 28, Issue 39 https://doi.org/10.1021/la303093f	journal	September 2012
Self-Assembly versus Directed Assembly of Nanoparticles via Pulsed Laser Induced Dewetting of Patterned Metal Films Fowlkes, Jason D.; Kondic, Lou; Diez, Javier Nano Letters, Vol. 11, Issue 6 https://doi.org/10.1021/nl200921c	journal	June 2011
Hierarchical Nanoparticle Ensembles Synthesized by Liquid Phase Directed Self-Assembly Fowlkes, J. D.; Roberts, N. A.; Wu, Y. Nano Letters, Vol. 14, Issue 2 https://doi.org/10.1021/nl404128d	journal	January 2014
Strain-induced room-temperature ferroelectricity in SrTiO3 membranes Xu, Ruijuan; Huang, Jiawei; Barnard, Edward S. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16912-3	journal	June 2020
Stepwise gating of the Sec61 protein-conducting channel by Sec63 and Sec62 Itskanov, Samuel; Kuo, Katie M.; Gumbart, James C. Nature Structural & Molecular Biology, Vol. 28, Issue 2 https://doi.org/10.1038/s41594-020-00541-x	journal	January 2021
Pulsed laser dewetting of nickel catalyst for carbon nanofiber growth Guan, Y. F.; Pearce, R. C.; Melechko, A. V. Nanotechnology, Vol. 19, Issue 23 https://doi.org/10.1088/0957-4484/19/23/235604	journal	May 2008
Self-organized bimetallic Ag–Co nanoparticles with tunable localized surface plasmons showing high environmental stability and sensitivity Sachan, R.; Yadavali, S.; Shirato, N. Nanotechnology, Vol. 23, Issue 27 https://doi.org/10.1088/0957-4484/23/27/275604	journal	June 2012
Spinodal Dewetting in Liquid Crystal and Liquid Metal Films Herminghaus, S. Science, Vol. 282, Issue 5390 https://doi.org/10.1126/science.282.5390.916	journal	October 1998
Molecular Dynamics for Low Temperature Plasma-Surface Interaction Studies Graves, David B.; Brault, Pascal arXiv https://doi.org/10.48550/arxiv.0902.2695	text	January 2009
Robust nanopatterning by laser-induced dewetting of metal nanofilms Favazza, Christopher; Kalyanaraman, Ramki; Sureshkumar, Radhakrishna arXiv https://doi.org/10.48550/arxiv.cond-mat/0609178	text	January 2006

Similar Records

Expression of benzoyl-CoA metabolism genes in the lignocellulolytic host Caldicellulosiruptor bescii

Journal Article · 2019 · AMB Express · OSTI ID:1619378

Sander, Kyle; Yeary, Meredith; Mahan, Kristina M.; +6 more

Magnetic and electronic structures of antiferromagnetic topological material candidate EuMg₂Bi₂

Journal Article · 2021 · Journal of Applied Physics · OSTI ID:1763448

Marshall, Madalynn; Pletikosić, Ivo; Yahyavi, Mohammad; +4 more

A simple method for producing bio-based anode materials for lithium-ion batteries

Journal Article · 2020 · Green Chemistry · OSTI ID:1670501

Sagues, William J.; Yang, Junghoon; Monroe, Nicholas; +6 more

Related Subjects

36 MATERIALS SCIENCE
science & technology - other topics
materials science
molecular dynamics simulations
phase separation
metallic nanoparticles
self-assembly
core-shell nanoparticles

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

Citation Formats

References (60)

Similar Records

Related Subjects

Title: Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni_0.5Ag_0.5: A Molecular Dynamics Study