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Crystallization processes in the phase change material Ge2 Sb2 Te5: Unbiased density functional/molecular dynamics simulations

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Crystallization processes in the phase change material Ge2 Sb2 Te5 : Unbiased density functional/molecular dynamics simulations. / Kalikka, J.; Akola, J.; Jones, R. O.

In: Physical Review B, Vol. 94, No. 13, 134105, 17.10.2016.

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@article{3ee9eee6a56f440599e56dca27d27aad,
title = "Crystallization processes in the phase change material Ge2 Sb2 Te5: Unbiased density functional/molecular dynamics simulations",
abstract = "Three extensive density functional/molecular dynamics simulations of the crystallization of amorphous Ge2Sb2Te5 (460 atoms) [Phys. Rev. B 90, 184109 (2014)PRBMDO1098-012110.1103/PhysRevB.90.184109] have been completed with simulation times of up to 8.2 ns. Together with the results of earlier simulations with and without a crystallite seed, the results clarify essential features of a complicated process. They emphasize, in particular, the stochastic nature of crystallization, the effect of bond orientations and percolation, and the importance of extended simulations of sufficiently large samples. This is particularly evident in describing the role of crystallites that can merge to form larger units or hinder complete crystallization by the formation of grain boundaries. The total pair distribution functions for the final structures are compared with available neutron and x-ray diffraction data.",
author = "J. Kalikka and J. Akola and Jones, {R. O.}",
year = "2016",
month = "10",
day = "17",
doi = "10.1103/PhysRevB.94.134105",
language = "English",
volume = "94",
journal = "Physical Review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "13",

}

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TY - JOUR

T1 - Crystallization processes in the phase change material Ge2 Sb2 Te5

T2 - Unbiased density functional/molecular dynamics simulations

AU - Kalikka, J.

AU - Akola, J.

AU - Jones, R. O.

PY - 2016/10/17

Y1 - 2016/10/17

N2 - Three extensive density functional/molecular dynamics simulations of the crystallization of amorphous Ge2Sb2Te5 (460 atoms) [Phys. Rev. B 90, 184109 (2014)PRBMDO1098-012110.1103/PhysRevB.90.184109] have been completed with simulation times of up to 8.2 ns. Together with the results of earlier simulations with and without a crystallite seed, the results clarify essential features of a complicated process. They emphasize, in particular, the stochastic nature of crystallization, the effect of bond orientations and percolation, and the importance of extended simulations of sufficiently large samples. This is particularly evident in describing the role of crystallites that can merge to form larger units or hinder complete crystallization by the formation of grain boundaries. The total pair distribution functions for the final structures are compared with available neutron and x-ray diffraction data.

AB - Three extensive density functional/molecular dynamics simulations of the crystallization of amorphous Ge2Sb2Te5 (460 atoms) [Phys. Rev. B 90, 184109 (2014)PRBMDO1098-012110.1103/PhysRevB.90.184109] have been completed with simulation times of up to 8.2 ns. Together with the results of earlier simulations with and without a crystallite seed, the results clarify essential features of a complicated process. They emphasize, in particular, the stochastic nature of crystallization, the effect of bond orientations and percolation, and the importance of extended simulations of sufficiently large samples. This is particularly evident in describing the role of crystallites that can merge to form larger units or hinder complete crystallization by the formation of grain boundaries. The total pair distribution functions for the final structures are compared with available neutron and x-ray diffraction data.

U2 - 10.1103/PhysRevB.94.134105

DO - 10.1103/PhysRevB.94.134105

M3 - Article

VL - 94

JO - Physical Review B

JF - Physical Review B

SN - 1098-0121

IS - 13

M1 - 134105

ER -