CementFF2

forcefield id: 56

added on 2020-06-17 10:21:44.436759 by aslam


name
CementFF2

authors
Aslam Kunhi Mohamed, Sandra Galmarini, Steve Parker, Paul Bowen

description

In this second version of CementFF, the changes are:

  1. Oxide ions are described with core-shell potential as in the original description of the species adopted
  2. Aluminum potentials are added mainly Al-O, Al-Ow, Al-OH interactions are made compatible with the CementFF

Please note that Al interactions could still be optimised and improved..


versions
  • [not yet implemented]
variants
referring
  • none

potential terms
elements
implementations
  • none

references
files


OpenKIM link

NIST link

calculations