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      Crystallization characteristics in supercooled liquid zinc during isothermal relaxation: A molecular dynamics simulation study

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          Abstract

          The crystallization characteristics in supercooled liquid Zn during isothermal relaxation were investigated using molecular dynamics simulations by adopting the cluster-type index method (CTIM) and the tracing method. Results showed that the crystallization process undergo three different stages. The size of the critical nucleus was found to be approximately 90–150 atoms in this system; the growth of nuclei proceeded via the successive formation of hcp and fcc structures with a layered distribution; and finally, the system evolved into a much larger crystal with a distinct layered distribution of hcp and fcc structures with an 8R stacking sequence of ABCBACAB by adjusting all of the atoms in the larger clusters according to a certain rule.

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          The microscopic pathway to crystallization in supercooled liquids

          John Russo, Hajime Tanaka (2012)
          Despite its fundamental and technological importance, a microscopic understanding of the crystallization process is still elusive. By computer simulations of the hard-sphere model we reveal the mechanism by which thermal fluctuations drive the transition from the supercooled liquid state to the crystal state. In particular we show that fluctuations in bond orientational order trigger the nucleation process, contrary to the common belief that the transition is initiated by density fluctuations. Moreover, the analysis of bond orientational fluctuations shows that these not only act as seeds of the nucleation process, but also i) determine the particular polymorph which is to be nucleated from them and ii) at high density favour the formation of fivefold structures which can frustrate the formation of crystals. These results can shed new light on our understanding of the relationship between crystallization and vitrification.
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            Crystal nucleation in the hard sphere system.

            B. O’Malley, Ian Snook (2003)
            The structure and growth of crystal nuclei that spontaneously form during computer simulations of the simplest nontrivial model of a liquid, the hard sphere system, is described in this work. Compact crystal nuclei are observed to form at densities within the coexistence region of the phase diagram. The nuclei possess a range of morphologies with a predominance of multiply twinned particles possessing in some cases a significant decahedral character. However the multiply twinned particles do not form from an initial decahedral core but appear to nucleate as blocks of a face-centered cubic crystal partially bounded by stacking faults.
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              Controlling polymorphism during the crystallization of an atomic fluid.

              Caroline Desgranges, Jerome Delhommelle (2007)
              We use molecular dynamics simulations to shed light on polymorph selection during the crystallization of the Lennard-Jones fluid. By varying pressure at fixed supercooling, we form large crystallites either of the stable face centered cubic form or of the metastable body centered cubic form and even fine-tune the fractions of stable and metastable polymorphs in the crystallite. We demonstrate that the conditions of crystallization, leading to large bcc crystallites, lie within the occurrence domain of the metastable bcc polymorph. We also find that the predominantly fcc crystallites contain a notable amount of the hexagonal close packed form, due to the cross nucleation of the hcp form on the fcc form. By varying temperature at fixed pressure, we prevent cross nucleation and form pure fcc crystallites. Our results reveal that polymorph selection may take place, and be controlled, during the growth step.
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                Author and article information

                Journal
                Journal ID (nlm-ta): Sci Rep
                Journal ID (iso-abbrev): Sci Rep
                Title: Scientific Reports
                Publisher: Nature Publishing Group
                ISSN (Electronic): 2045-2322
                Publication date (Electronic): 16 August 2016
                Publication date Collection: 2016
                Volume: 6
                Electronic Location Identifier: 31653
                Affiliations
                [1 ]School of Physics and Microelectronics Science, Hunan University , Changsha, 410082, China
                [2 ]Department of Information Engineering, Gannan Medical University , Ganzhou, 341000, China
                [3 ]College of Materials Science and Engineering, Hunan University , Changsha, 410082, China
                [4 ]Department of Applied Physics, Chang’an University , Xi’an 710064, China
                Author notes
                Article
                Publisher Item ID: srep31653
                DOI: 10.1038/srep31653
                PMC ID: 4985810
                PubMed ID: 27526660
                SO-VID: 67cffc29-db01-4ff2-8a9e-acfb1cd4a396
                Copyright © Copyright © 2016, The Author(s)
                License:

                This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

                History
                Date received : 16 February 2016
                Date accepted : 22 July 2016
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