Hybrid Monte Carlo - molecular dynamics simulation scheme to investigate collective radiation effects in band gap materials

Completed

Nuclear Fission and Fusion(Nuclear Fission, Nuclear supporting technologies)
Not Energy Related

Basic and strategic applied research

PHYSICAL SCIENCES AND MATHEMATICS (Physics)

Not Cross-cutting

Dr DM Duffy
Physics and Astronomy
University College London

Standard

EPSRC

01 October 2010

30 September 2013

36 months

£1

No relevance to Underpinning Sectors

London

Physical Sciences

Dr DM Duffy, Physics and Astronomy, University College London

Practical applications of insulator materials often place them in environments where they are exposed to radiation. This exposure affects the material by inducing electronic and optical excitations that may lead to changes in the insulator structure. Structural tranformations can be isolated point defects, defect clusters, phase changes or even the amorphisation of crystalline materials. While experiment can only describe the consequences of these excited-state processes after they have occurred, theory and modelling let us investigate the mechanisms that control the emission of photons and creation of structural modifications. However these mechanisms remain a formidable challenge due to the numerous synchronous radiative and non-radiative decay paths of which they are comprised. Indeed, to date theoretical electronic structure methods have focused on characterization of isolated, individual excitation events. By contrast, our objective is to characterize the collective physical and chemical responses of insulator materials to the simultaneous introduction of many electronically excited states, via a Monte Carlo (MC) approach that will be integrated into state-of-the-art molecular dynamics (MD) simulation codes.By exploring the collective mechanisms of parallel decay events in this way, we will gain essential insights into the factors that control materials performance and their modification by radiation

04/11/11