Ultrafast X-ray pulses disorder zinc blende and wurtzite CdS at about 0.4-0.5 eV/atom, mainly by thermal heating, and cooling can produce semiconducting or metallic liquids and an amorphous phase with tunable band gap.
XTANT-3: X-ray-induced Thermal And Nonthermal Transitions in matter: theory, numerical details, user manual
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abstract
This is the user manual for the hybrid code XTANT-3, simulating intense femtosecond X-ray irradiation of matter. The code combines a few models into one with feedbacks: transport Monte Carlo simulation, Boltzmann collision integrals, and tight binding molecular dynamics. Such a combination allows the simulation of nonequilibrium, nonadiabatic, and nonthermal effects in electronically excited matter, and the synergy and interplay of these effects. This text contains a description of the theoretical basis of the model and the practical user manual. The detailed description should allow new users, students, and non-specialists to access the ideas behind the code and make the learning curve less steep.
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Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide
Ultrafast X-ray pulses disorder zinc blende and wurtzite CdS at about 0.4-0.5 eV/atom, mainly by thermal heating, and cooling can produce semiconducting or metallic liquids and an amorphous phase with tunable band gap.