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Artificial intelligence and simulations applied to interatomic potentials

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thesis
posted on 01.06.2018 by Steven Hobday
The 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 Hobday

Publisher 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

1998

Notes

A Doctoral Thesis. Submitted in partial fulfilment of the requirements for the award of Doctor of Philosophy at Loughborough University.

Language

en

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