Modeling crystal growth from solution with molecular dynamics simulations: Approaches to transition rate constants

2012 ◽  
Vol 136 (3) ◽  
pp. 034704 ◽  
Author(s):  
Anthony M. Reilly ◽  
Heiko Briesen
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Rate Constants ◽  
Transition Rate ◽  
Growth From Solution ◽  
Dynamics Simulations

Molecular-Dynamics Simulations of Recrystallization Processes in Silicon: Nucleation and Crystal Growth in the Solid-Phase and Melt

2019 ◽  
Vol 3 (8) ◽  
pp. 207-213
Author(s):  
Teruaki Motooka ◽  
Shinji Munetoh ◽  
Ryuzo Kishikawa ◽  
Takahide Kuranaga ◽  
Tomohiko Ogata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Solid Phase ◽  
Dynamics Simulations

Modeling the crystal growth of cubic silicon carbide by molecular dynamics simulations

2002 ◽  
Vol 742 ◽  
Author(s):  
Nicoletta Resta ◽  
Christopher Kohler ◽  
Hans-Rainer Trebin
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Crystallization Process ◽  
Amorphous Material ◽  
Thick Layer ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Amorphous Sic ◽  
Cubic Silicon Carbide

ABSTRACTThe crystal growth of a seed of cubic SiC into the amorphous material has been investigated by means of classical molecular dynamics simulations. The crystallization process was studied with a set of supercells containing up to 2000 atoms, initially consisting of a 12 Å thick layer of crystalline SiC and a 18 Å thick layer of amorphous SiC at high pressure. The dynamic evolution of crystallization was then followed for several nanoseconds with the simulated annealing technique performed at constant pressure and temperature. The atomic interactions were described by the Tersoff potential. We studied the dependence of the growth process on the crystallographic orientation of the crystalline/amorphous interface by considering three different crystal planes, namely the {100}, {110}, and {111} planes. Within the pressure-temperature range considered in our simulations, we observed the crystal growth only for the {110} and the {111} orientations, but not for the {100} ones. The atomistic details of the growth mechanism are described and discussed.

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