TY  - JOUR
AU  - Kalikka, J.
AU  - Akola, Jaakko
AU  - Jones, Robert O.
TI  - Crystallization processes in the phase change material Ge$_{2}$Sb$_{2}$Te$_{5}$: Unbiased density functional/molecular dynamics simulations
JO  - Physical review / B
VL  - 94
IS  - 13
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2016-05447
SP  - 134105
PY  - 2016
AB  - Three extensive density functional/molecular dynamics simulations of the crystallization of amorphous Ge2Sb2Te5 (460 atoms) [Phys. Rev. B 90, 184109 (2014)] 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
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000386089600001
DO  - DOI:10.1103/PhysRevB.94.134105
UR  - https://juser.fz-juelich.de/record/819868
ER  -