Username:
nigelmarks

Title:
Dr.

First Name:
Nigel

Last Name:
Marks

Published Name:
Nigel Marks

OpenKIM User ID:
adbb4c66-2901-4647-9ac0-5cdd9ca64ad9

Email:
N.Marks@curtin.edu.au



Department:


Country:
AU

Website:
https://staffportal.curtin.edu.au/staff/profile/view/nigel-marks-a3025073/

Biography:


Description of Work:
The EDIP potential for carbon was developed with amorphous carbon in mind, but has since been applied to fullerenes, nanotubes, nanoporous carbon and nanodiamond. It contains a long-ranged repulsion but does not have a corresponding attractive term to capture van der Waals forces. It is available in both a stand-alone Fortran program, as well a LAMMPS module.

The potentials for oxide systems, namely SrTiO3, Sr(La)TiO3 and Y2Ti2O7, are conventional Buckingham-type potentials suitable for in packages such as DLPOLY, GULP and LAMMPS. All relevant parameters are available in publications. The only exception is the potential developed for MgO which follows the compressible ion formalism developed by Mark Wilson and Paul Madden. This requires a dedicated code.

Materials
C, SrTiO3, Sr(La)TiO3, Y2Ti2O7, MgO

Bibliography
https://scholar.google.com.au/citations?user=MN-h5P8AAAAJ


Contributor of the following OpenKIM content:


Developer of the following OpenKIM content:
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
EDIP_LAMMPS__MD_783584031339_000


Implementer of the following OpenKIM content: