First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation

London, Richard A., Phd (opponent): Lawrence Livermore national Laboratory (USA)

(creator_code:org_t)

ISBN 9789155475475
Uppsala : Acta Universitatis Upsaliensis, 2009
English 61 s.
Series: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, 1651-6214 ; 652

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Abstract Subject headings

First principle electronic structure theory is used to describe the effect of crystal binding on radiation detectors, electron transport properties, and structural damage induced by intense irradiation. A large database containing general electronic structure results to which data mining algorithms can be applied in the search for new functional materials, a case study is presented for scintillator detector materials. Inelastic cross sections for the generation of secondary electron cascades through impact ionization are derived from the dielectric response of an electron gas and evolved in time with Molecular Dynamics (MD). Qualitative and quantitive estimates are presented for the excitation and relaxation of a sample irradiated with Free Electron Laser pulses. A study is presented in where the structural damage on covalent bonded crystals following intense irradiation is derived from a Tight Binding approach and evolved in time with MD in where the evolution of the sample is derived from GW theory for the quasiparticle spectra and a dedicated Boltzmann transport equation for the impact ionization.

TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

By the author/editor: Ortiz, Carlos, 1 ...; Eriksson, Olle; Klintenberg, Mat ...; London, Richard ...

About the subject

ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Materials Engine ...; and Other Materials ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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