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Radiation damage in covalent solids by intense ultra-short soft X-ray pulses
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
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(English)Manuscript (Other (popular science, discussion, etc.))
Abstract [en]

Through irradiation with intense femtosecond soft X-ray pulses the structural damage originating from ultra-fast non-thermal phase transitions is observed. A computational model which combines electronic structure theory with molecular dynamics (MD) for the atomic motion is extended to include interactions relevant at soft X-ray wavelengths (6-13.5 nm). Dedicated Boltzmann transport equation is derived, with electron relaxation rates calculated from density functional theory and energy loss function from binary encounter theory. Preliminary results for diamond are presented and compared to the earlier predictions from MD simulations

URN: urn:nbn:se:uu:diva-102121OAI: oai:DiVA.org:uu-102121DiVA: diva2:214431
Available from: 2009-05-05 Created: 2009-05-05 Last updated: 2010-01-14
In thesis
1. First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation
Open this publication in new window or tab >>First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

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.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2009. 61 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 652
Condense matter theory, electronic structure, quasiparticles, GW theory, molecular dynamics, Boltzmann transport, electron transport, impact ionization, structural damage, dielectric response, structural biology, radiation detectors, scintillators, positron emission tommography
National Category
Other Materials Engineering Condensed Matter Physics
Research subject
Physics of Matter
urn:nbn:se:uu:diva-102376 (URN)978-91-554-7547-5 (ISBN)
Public defence
2009-06-12, Polhemsalen, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Available from: 2009-05-20 Created: 2009-05-06 Last updated: 2013-02-26Bibliographically approved

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