Mechanical characterization via full atomistic simulation: applications to nanocrystallized ice.
This work employs molecular dynamic (MD) approaches to characterize the mechanical properties of nanocrystalline materials via a full atomistic simulation using the ab initio derived ReaxFF potential. Herein, we demonstrate methods to efficiently simulate key mechanical properties (ultimate strength...
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| Online Access: | http://hdl.handle.net/2047/D20238431 |