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Ab initio and molecular dynamic models of displacement damage in crystalline and turbostratic graphite.

McKenna, Alice J. (2016) Ab initio and molecular dynamic models of displacement damage in crystalline and turbostratic graphite. Doctoral thesis, University of Surrey.

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Abstract

One of the functions of graphite is as a moderator in several nuclear reactor designs, including the Advanced Gas-cooled Reactor (AGR). In the reactor graphite is used to thermalise the neutrons produced in the fission reaction thus allowing a self-sustained reaction to occur. The graphite blocks, acting as the moderator, are constantly irradiated and consequently suffer damage. This thesis examines the types of damage caused using molecular dynamic (MD) simulations and ab intio calculations. Neutron damage starts with a primary knock-on atom (PKA), which is travelling so fast that it creates damage through electronic and thermal excitation (this is addressed with thermal spike simulations). When the PKA has lost energy the subsequent cascade is based on ballistic atomic displacement. These two types of simulations were performed on single crystal graphite and other carbon structures such as diamond and amorphous carbon as a comparison. The thermal spike in single crystal graphite produced results which varied from no defects to a small number of permanent defects in the structure. It is only at the high energy range that more damage is seen but these energies are less likely to occur in the nuclear reactor. The thermal spike does not create damage but it is possible that it can heal damaged sections of the graphite, which can be demonstrated with the motion of the defects when a thermal spike is applied. The cascade simulations create more damage than the thermal spike even though less energy is applied to the system. A new damage function is found with a threshold region that varies with the square root of energy in excess of the energy threshold. This is further broken down in to contributions from primary and subsequent knock-on atoms. The threshold displacement energy (TDE) is found to be Ed=25eV at 300K. In both these types of simulation graphite acts very differently to the other carbon structures. There are two types of polycrystalline graphite structures which simulations have been performed on. The difference between the two is at the grain boundaries with one having dangling bonds and the other one being bonded. The cascade showed the grain boundaries acting as a trap for the knock-on atoms which produces more damage compared with the single crystal. Finally the effects of turbostratic disorder on damage is considered. Density functional theory (DFT) was used to look at interstitials in (002) twist boundaries and how they act compared to AB stacked graphite. The results of these calculations show that the spiro interstitial is more stable in these grain boundaries, so at temperatures where the interstitial can migrate along the c direction they will segregate to (002) twist boundaries.

Item Type: Thesis (Doctoral)
Subjects : Theoretical Computational Physical Chemistry
Divisions : Theses
Authors :
AuthorsEmailORCID
McKenna, Alice J.alice_mckenna@hotmail.comUNSPECIFIED
Date : 29 February 2016
Funders : EDF Energy Generation Ltd.
Contributors :
ContributionNameEmailORCID
Thesis supervisorHeggie, Malcolm I.UNSPECIFIEDUNSPECIFIED
Depositing User : Alice Mckenna
Date Deposited : 01 Mar 2016 09:51
Last Modified : 01 Mar 2016 09:51
URI: http://epubs.surrey.ac.uk/id/eprint/809906

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