CC BY
42LM-O-8
Applying Density Functional Tight Binding approach to study X-ray-induced phase transitions in solids
Vladimir Lipp12, Victor Tkachenko312, Michal Stransky34, Balint Aradi5, Thomas Frauenheim5,67, and Beata Ziaja21
institute of Nuclear Physics, Polish Academy of Sciences, 31-342 Krakow, Poland
2Center for Free-Electron Laser Science CFEL, DESY, 22607 Hamburg, Germany 3European XFEL, 22869 Schenefeld, Germany 4Institute of Physics of the Czech Academy of Sciences, 182 21 Prague, Czech Republic 5Bremen Center for Computational Materials Science, Universitaet Bremen, 28359 Bremen, Germany 6Shenzhen JL Computational Science and Applied Research Institute, Shenzhen 518110, China 7Beijing Computational Science Research Center, Beijing 100193, China
Computer simulations of structural transitions in solids are essential for material processing applications. Here, we present a dedicated simulation tool developed to study X-ray- and XUV-induced phase transitions in a broad range of solid materials. This is possible due to the modular structure of the tool and utilization of the well-known density functional tight binding code, DFTB+, to follow band structure evolution of the irradiated targets. The computational scheme allows to simulate NVE thermodynamic ensemble for both atomic and electronic subsystems, which should make it relevant for laser material processing. The outstanding performance of the implementation is demonstrated with a comparative study of the XUV induced graphitization in diamond.
