Tampere University of Technology

TUTCRIS Research Portal

Crystallization of supercooled liquid antimony: A density functional study

Research output: Contribution to journalArticleScientificpeer-review

Standard

Crystallization of supercooled liquid antimony : A density functional study. / Ropo, M.; Akola, J.; Jones, R. O.

In: Physical Review B, Vol. 96, No. 18, 184102, 03.11.2017.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

APA

Vancouver

Author

Ropo, M. ; Akola, J. ; Jones, R. O. / Crystallization of supercooled liquid antimony : A density functional study. In: Physical Review B. 2017 ; Vol. 96, No. 18.

Bibtex - Download

@article{9eaf48bfc7334c849de8286cc93e46e8,
title = "Crystallization of supercooled liquid antimony: A density functional study",
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.",
author = "M. Ropo and J. Akola and Jones, {R. O.}",
year = "2017",
month = "11",
day = "3",
doi = "10.1103/PhysRevB.96.184102",
language = "English",
volume = "96",
journal = "Physical Review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "18",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Crystallization of supercooled liquid antimony

T2 - A density functional study

AU - Ropo, M.

AU - Akola, J.

AU - Jones, R. O.

PY - 2017/11/3

Y1 - 2017/11/3

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.96.184102

DO - 10.1103/PhysRevB.96.184102

M3 - Article

VL - 96

JO - Physical Review B

JF - Physical Review B

SN - 1098-0121

IS - 18

M1 - 184102

ER -