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.
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.