Journal Article

FZJ-2017-07420

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Crystallization of supercooled liquid antimony: A density functional study

Ropo, M. (Corresponding author) ; Akola, J. ; Jones, R. O.FZJ*

2017
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/15833  doi:10.1103/PhysRevB.96.184102

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Density functional calculations with molecular dynamics -- amorphous and crystalline materials (jiff05_20170501) (jiff05_20170501)
4. Density functional simulations of phases of elements (jiff37_20121101) (jiff37_20121101)

Appears in the scientific report 2017

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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