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Tvárně-křehké chování mikrotrhlin v 3D
Pelikán, Vladimír ; Hora, Petr ; Machová, Anna ; Landa, Michal
Results of several parallel molecular dynamics crack simulations in bcc iron crystals withup to 128 million atoms are presented. The crack (001)[010] of Griffith type is loaded in Mode I.We observe dislocation emission and twinning near the free sample surfaces and later plasticallyinduced crack initiation.
Large model simulations in molecular dynamics problems
Pelikán, Vladimír ; Hora, Petr ; Machová, Anna
Molecular dynamics simulation is a well-established techniquefor modelling complex many-particle systems in diverse areas of physics andchemistry. The computational requirements of simulations of large systems,especially when taking into account long-range interactions, are enormous.Two basic tasks in molecular dynamics simulation are surface relaxation andheating. Both of these tasks are studied in this contribution.

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