Thesis-1998-Hobday.pdf (7.62 MB)
Artificial intelligence and simulations applied to interatomic potentials
thesis
posted on 2018-06-01, 10:12 authored by Steven HobdayThe interatomic potential is a mathematical model that describes the chemistry occurring at the atomic
level. It provides a functional mapping between the atomic nuclei coordinates and the total potential
energy of a system. This thesis investigates three aspects of interatomic potentials, the first of
which is the simulation of materials at the atomic scale using classical molecular dynamics (MD). Molecular dynamics code is used to follow the evolution of a system of discrete particles through
time and is employed here to model the bombardment of fullerite films modified with low dose Argon ion impacts. [Continues.]
Funding
EPSRC.
History
School
- Science
Department
- Mathematical Sciences
Publisher
© Steven HobdayPublisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Publication date
1998Notes
A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of Doctor of Philosophy at Loughborough University.Language
- en