Mechanical characterization via full atomistic simulation: applications to nanocrystallized ice.

• Online Access: http://hdl.handle.net/2047/D20238431

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, stiffness, etc.) in a timely and computationally inexpensive manner. As an illustrative example, the work implements the described methodology to perform full atomistic simulation on ice as a material platform, which - due to its complex behavior and phase transitions upon pressure, heat exchange, energy transfer etc. - has long been avoided or it has been unsuccessful to ascertain its mechanical properties from a molecular perspective.