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Melting and crystallization in Ni nanoclusters: The mesoscale regime

Qi, Yue and Çağin, Tahir and Johnson, William L. and Goddard, William A., III (2001) Melting and crystallization in Ni nanoclusters: The mesoscale regime. Journal of Chemical Physics, 115 (1). pp. 385-394. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01

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Abstract

We studied melting and freezing of Ni nanoclusters with up to 8007 atoms (5.7 nm) using molecular dynamics with the quantum-Sutten–Chen many-body force field. We find a transition from cluster or molecular behavior below ~500 atoms to a mesoscale nanocrystal regime (well-defined bulk and surface properties) above ~750 atoms (2.7 nm). We find that the mesoscale nanocrystals melt via surface processes, leading to Tm,N = Tm,bulk–alphaN^–1/3, dropping from Tm,bulk = 1760 K to Tm,336 = 980 K. Cooling from the melt leads first to supercooled clusters with icosahedral local structure. For N>400 the supercooled clusters transform to FCC grains, but smaller values of N lead to a glassy structure with substantial icosahedral character.


Item Type:Article
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 American Institute of Physics. (Received 18 September 2000; accepted 30 March 2001) This research was supported by the DOE-ASCI-ASAP program. In addition, the facilities of the MSC are supported by grants from ARO-MURI, ARO-DURIP, Chevron Corporation, 3M, Dow Chemical, Kellogg, General Motors, Avery-Dennison, Seiko Epson, Asahi Chemical, and Beckman Institute.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Chevron CorporationUNSPECIFIED
3MUNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
KelloggUNSPECIFIED
General MotorsUNSPECIFIED
Avery-DennisonUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:melting; freezing; crystallisation; nickel; nanostructured materials; metal clusters
Issue or Number:1
Record Number:CaltechAUTHORS:QIYjcp01
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:QIYjcp01
Alternative URL:http://dx.doi.org/10.1063/1.1373664
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2347
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:28 Mar 2006
Last Modified:20 Apr 2017 18:45

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