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...

Full description

Bibliographic Details
Published:
Online Access:http://hdl.handle.net/2047/D20238431