Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session S04: Actinides, Valence Fluctuation, Heavy Fermions, and metals
11:15 AM–2:15 PM,
Thursday, March 7, 2019
BCEC Room: 107C
Sponsoring Unit: DCMP
Chair: Amy Liu, Georgetown University
Abstract: S04.00008 : Atomistic Modelling of Nano-Indentation and Scratching of Nuclear Graphite*
12:39 PM–12:51 PM
Dynamical MD simulations are performed using a recent ReaxFF potential fitting, as well as, the AIREBO potential model. A geometric relaxation method is used to construct these graphite “crazy paving” structures. The optimised structures show that the lowest energy interfaces comprise of 5, 6 and 7 carbon atom rings, with formation energies in the region of 0.5-1.0 eV.
The mechanical properties of these structures are investigated by performing MD simulations of nano-indentation and scratching. The simulated indenter tips are controlled by spring constraints, instead of a rigid moving surface, in order to more closely model the experimental procedure.
*EDF energy funded lectureship.
The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.
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