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      Various damage mechanisms in carbon and silicon materials under femtosecond x-ray irradiation

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          Abstract

          We review the results of our research on damage mechanisms in materials irradiated with femtosecond free-electron-laser (FEL) pulses. They were obtained using our hybrid approach, XTANT (X-ray-induced Thermal And Nonthermal Transitions). Various damage mechanisms are discussed with respect to the pulse fluence and material properties on examples of diamond, amorphous carbon, C60 crystal, and silicon. We indicate conditions: producing thermal melting of targets as a result of electron-ion energy exchange; nonthermal phase transitions due to modification of the interatomic potential; Coulomb explosion due to accumulated net charge in finite-size systems; spallation or ablation at higher fluences due to detachment of sample fragments; and warm dense matter formation. Transient optical coefficients are compared with experimental data whenever available, proving the validity of our modeling approach. Predicted diffraction patterns can be compared with the results of ongoing or future FEL experiments. Limitations of our model and possible future directions of development are outlined.

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          Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

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            Theory for displacive excitation of coherent phonons

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              Interatomic potentials from first-principles calculations: the force-matching method

              We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminum obtained with this method is presented and discussed.
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                Author and article information

                Journal
                19 May 2018
                Article
                1805.07524
                e7a1f1fb-0f57-48ab-9725-0f5f64faf7bc

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                This brief review is submitted for publication
                cond-mat.mtrl-sci

                Condensed matter
                Condensed matter

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