This title appears in the Scientific Report : 2017 

Crystallization of supercooled liquid antimony: A density functional study
Ropo, M. (Corresponding author)
Akola, J. / Jones, R. O.
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 96 (2017) 18, S. 184102
Woodbury, NY Inst. 2017
10.1103/PhysRevB.96.184102
Journal Article
Density functional calculations with molecular dynamics -- amorphous and crystalline materials
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://hdl.handle.net/2128/15833 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.96.184102 in citations.
LEADER 06160coc a2200901uu 4500
001 838914
005 20200423211814.0
024 7 |a 10.1103/PhysRevB.96.184102  |2 doi 
024 7 |a 0163-1829  |2 ISSN 
024 7 |a 0556-2805  |2 ISSN 
024 7 |a 1094-1622  |2 ISSN 
024 7 |a 1095-3795  |2 ISSN 
024 7 |a 1098-0121  |2 ISSN 
024 7 |a 1550-235X  |2 ISSN 
024 7 |a 2469-9950  |2 ISSN 
024 7 |a 2469-9969  |2 ISSN 
024 7 |a 2128/15833  |2 Handle 
024 7 |a WOS:000414332600002  |2 WOS 
037 |a FZJ-2017-07420 
082 |a 530 
100 1 |a Ropo, M.  |0 P:(DE-HGF)0  |b 0  |e Corresponding author 
245 |a Crystallization of supercooled liquid antimony: A density functional study 
260 |a Woodbury, NY  |c 2017  |b Inst. 
520 |a Crystallization of liquid antimony has been studied at 600 K using six density functional/molecular dynamics simulations with up to 882 atoms and three scenarios: one completely disordered sample that did not crystallize even after 570 ps, four with fixed crystalline slab templates, and one with a fixed crystalline seed. Crystallization proceeded layer-by-layer in most cases and was rapid (∼36 m/s) with templates and somewhat slower with the seed. The seed simulation shows an unusual percolation asymmetry where the crystallite grows faster in the direction normal to the zigzag planes. Changes in pair distribution functions, bond angle distributions, ring statistics, nearest-neighbor distances, and cavity volumes were monitored. Diffusion plays a minor role in the process, and the evolution of bond lengths and ring statistics supports the bond-interchange model introduced to explain the rapid crystallization of Sb-rich phase change materials. 
588 |a Dataset connected to CrossRef 
700 1 |a Akola, J.  |0 P:(DE-Juel1)130496  |b 1 
700 1 |a Jones, R. O.  |0 P:(DE-Juel1)130741  |b 2  |u fzj 
773 |a 10.1103/PhysRevB.96.184102  |g Vol. 96, no. 18, p. 184102  |0 PERI:(DE-600)1473011-x  |n 18  |p 184102  |t Physical review / B  |v 96  |y 2017  |x 2469-9969 
856 0 |f h.lexis@fz-juelich.de 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.pdf  |y OpenAccess 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.gif?subformat=icon  |x icon  |y OpenAccess 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.jpg?subformat=icon-1440  |x icon-1440  |y OpenAccess 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.jpg?subformat=icon-180  |x icon-180  |y OpenAccess 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.jpg?subformat=icon-640  |x icon-640  |y OpenAccess 
856 4 |u http://juser.fz-juelich.de/record/838914/files/PhysRevB.96.184102.pdf?subformat=pdfa  |x pdfa  |y OpenAccess 
909 C O |o oai:juser.fz-juelich.de:838914  |p openaire  |p open_access  |p VDB  |p driver  |p dnbdelivery 
910 1 |a Forschungszentrum Jülich  |0 I:(DE-588b)5008462-8  |k FZJ  |b 2  |6 P:(DE-Juel1)130741 
913 1 |a DE-HGF  |b Forschungsbereich Energie  |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)  |1 G:(DE-HGF)POF3-140  |0 G:(DE-HGF)POF3-142  |2 G:(DE-HGF)POF3-100  |v Controlling Spin-Based Phenomena  |x 0 
913 1 |a DE-HGF  |b Forschungsbereich Energie  |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)  |1 G:(DE-HGF)POF3-140  |0 G:(DE-HGF)POF3-143  |2 G:(DE-HGF)POF3-100  |v Controlling Configuration-Based Phenomena  |x 1 
914 1 |y 2017 
915 |a DBCoverage  |0 StatID:(DE-HGF)0200  |2 StatID  |b SCOPUS 
915 |a DBCoverage  |0 StatID:(DE-HGF)0600  |2 StatID  |b Ebsco Academic Search 
915 |a American Physical Society Transfer of Copyright Agreement  |0 LIC:(DE-HGF)APS-112012  |2 HGFVOC 
915 |a JCR  |0 StatID:(DE-HGF)0100  |2 StatID  |b PHYS REV B : 2015 
915 |a DBCoverage  |0 StatID:(DE-HGF)0150  |2 StatID  |b Web of Science Core Collection 
915 |a WoS  |0 StatID:(DE-HGF)0110  |2 StatID  |b Science Citation Index 
915 |a WoS  |0 StatID:(DE-HGF)0111  |2 StatID  |b Science Citation Index Expanded 
915 |a IF < 5  |0 StatID:(DE-HGF)9900  |2 StatID 
915 |a OpenAccess  |0 StatID:(DE-HGF)0510  |2 StatID 
915 |a Peer Review  |0 StatID:(DE-HGF)0030  |2 StatID  |b ASC 
915 |a DBCoverage  |0 StatID:(DE-HGF)1150  |2 StatID  |b Current Contents - Physical, Chemical and Earth Sciences 
915 |a DBCoverage  |0 StatID:(DE-HGF)0300  |2 StatID  |b Medline 
915 |a DBCoverage  |0 StatID:(DE-HGF)0199  |2 StatID  |b Thomson Reuters Master Journal List 
961 |a h.lexis@fz-juelich.de  |i 2017-11-09T17:42:58.512620  |c 2018-03-12T09:55:43.414645  |z 2018-03-12T09:55:43.414645  |x 2017-11-09T17:42:58.512620 
980 |a journal 
980 |a VDB 
980 |a I:(DE-Juel1)IAS-1-20090406 
980 |a I:(DE-Juel1)PGI-1-20110106 
980 |a I:(DE-82)080009_20140620 
980 |a I:(DE-82)080012_20140620 
980 |a UNRESTRICTED 
980 1 |a FullTexts 
536 |a Density functional calculations with molecular dynamics -- amorphous and crystalline materials  |0 G:(DE-Juel1)jiff05_20170501  |c jiff05_20170501  |f Density functional calculations with molecular dynamics -- amorphous and crystalline materials  |x 2 
536 |a Controlling Configuration-Based Phenomena  |0 G:(DE-HGF)POF3-143  |c POF3-143  |f POF III  |x 1 
536 |a Controlling Spin-Based Phenomena  |0 G:(DE-HGF)POF3-142  |c POF3-142  |f POF III  |x 0 
336 |a ARTICLE  |2 BibTeX 
336 |a Journal Article  |b journal  |m journal  |0 PUB:(DE-HGF)16  |s 1520844930_25955  |2 PUB:(DE-HGF) 
336 |a Output Types/Journal article  |2 DataCite 
336 |a article  |2 DRIVER 
336 |a Historia 2.0  |0 0  |2 EndNote 
336 |a JOURNAL_ARTICLE  |2 ORCID 
920 |k Quanten-Theorie der Materialien; IAS-1  |0 I:(DE-Juel1)IAS-1-20090406  |l Quanten-Theorie der Materialien  |x 0 
920 |k JARA - HPC; JARA-HPC  |0 I:(DE-82)080012_20140620  |l JARA - HPC  |x 3 
920 |k JARA-FIT; JARA-FIT  |0 I:(DE-82)080009_20140620  |l JARA-FIT  |x 2 
920 |k Quanten-Theorie der Materialien; PGI-1  |0 I:(DE-Juel1)PGI-1-20110106  |l Quanten-Theorie der Materialien  |x 1 
990 |a Ropo, M.  |0 P:(DE-HGF)0  |b 0  |e Corresponding author 
991 |a Jones, Robert O.  |0 P:(DE-Juel1)130741  |b 2  |u fzj 
991 |a Akola, Jaakko  |0 P:(DE-Juel1)130496  |b 1