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000173250 0247_ $$2doi$$a10.1103/PhysRevB.90.184109
000173250 0247_ $$2ISSN$$a0163-1829
000173250 0247_ $$2ISSN$$a0556-2805
000173250 0247_ $$2ISSN$$a1095-3795
000173250 0247_ $$2ISSN$$a1098-0121
000173250 0247_ $$2ISSN$$a1550-235X
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000173250 1001_ $$0P:(DE-HGF)0$$aKalikka, J.$$b0$$eCorresponding Author
000173250 245__ $$aSimulation of crystallization in ${\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}{\mathrm{Te}}_{5}$: A memory effect in the canonical phase-change material
000173250 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000173250 520__ $$aCrystallization of amorphous Ge2Sb2Te5 (GST) has been studied using four extensive (460 atoms, up to 4 ns) density functional/molecular dynamics simulations at 600 K. This phase change material is a rare system where crystallization can be simulated without adjustable parameters over the physical time scale, and the results could provide insight into order-disorder processes in general. Crystallization is accompanied by an increase in the number of ABAB squares (A:Ge,Sb;B:Te), percolation, and the occurrence of low-frequency localized vibration modes. A sample with a history of order crystallizes completely in 1.2 ns, but ordering in others was less complete, even after 4 ns. The amorphous starting structures without memory display phases (>1ns) with subcritical nuclei (10–50 atoms) ranging from nearly cubical blocks to stringlike configurations of ABAB squares and AB bonds extending across the cell. Percolation initiates the rapid phase of crystallization and is coupled to the directional p-type bonding in metastable GST. Cavities play a crucial role, and the final ordered structure is distorted rock salt with a face-centered cubic sublattice containing predominantly Te atoms. We comment on earlier models based on smaller and much shorter simulations.
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000173250 7001_ $$0P:(DE-HGF)0$$aAkola, J.$$b1
000173250 7001_ $$0P:(DE-Juel1)130741$$aJones, R. O.$$b2$$ufzj
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000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1116/1.3301579
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/cr900040x
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.79.134118
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat2931
000173250 999C5 $$1N. Yamada$$2Crossref$$9-- missing cx lookup --$$a10.1557/S0883769400036368$$p48 -$$tMRS Bulletin$$v21$$y1996
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1314323
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/pssb.200982011
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.76.235201
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.100.205502
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.80.020201
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat2157
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.86.144113
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nmat3275
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.094124
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.107.145702
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1221561
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.106.025501
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.108.195506
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.10385
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.100.136406
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.1993
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.447334
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.31.1695
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.28.784
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/24/1/015802
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2801626
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/21/25/255501
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/nl500940z
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/jz402268v
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4861721
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/20/46/465103
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1427146
000173250 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/ic051677w