A ReaXFF carbon potential for radiation damage studies

Although molecular dynamics simulations of energetic impacts and collision cascades in graphite have been investigated for over 25 years, recent investigations have shown a difference between the types of defects predicted by the commonly used empirical potentials compared to ab-initio calculations....

Full description

Saved in:
Bibliographic Details
Main Authors: Roger Smith, Kenny Jolley, Chris Latham, Malcolm Heggie, Adri van Duin, Diana van Duin, Houzheng Wu
Format: Default Article
Published: 2017
Subjects:
Geochemistry not elsewhere classified
Other mathematical sciences not elsewhere classified
Graphite
Semi-empirical potential
Density-functional calculations
Defects
Cascades
Geochemistry
Mathematical Sciences not elsewhere classified
Online Access:https://hdl.handle.net/2134/23200
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items