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Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten

Murphy, ST; Daraszewicz, SL; Giret, Y; Watkins, M; Shluger, AL; Tanimura, K; Duffy, DM; (2015) Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. Physical Review B , 92 (13) , Article 134110. 10.1103/PhysRevB.92.134110. Green open access

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Abstract

The rearrangement of a material's electron density during laser irradiation leads to modified nonthermal forces on the atoms that may lead to coherent atomic motions and structural phase transformation on very short time scales. We present ab initio molecular dynamics simulations of a martensitic solid-solid phase transformation in tungsten under conditions of strong electronic excitation. The transformation is ultrafast, taking just over a picosecond, and follows the tetragonal Bain path. To examine whether a solid-solid bcc-fcc phase transformation could occur during laser irradiation, we use two-temperature molecular dynamics (2T-MD) simulations with a specially developed potential dependent on the electronic temperature. Our simulations show that the occurrence of the solid-solid phase transformation is in competition with ultrafast nonthermally assisted melting with the strength of the electron-phonon coupling determining the lifetime of the new solid phase. In tungsten the melting transition is predicted to occur too rapidly for the fcc phase to be detectable during laser irradiation.

Type: Article
Title: Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.92.134110
Publisher version: http://doi.org/10.1103/PhysRevB.92.134110
Language: English
Additional information: © 2015 American Physical Society.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, MOLECULAR-DYNAMICS, TRANSITION-METALS, W SYSTEM, DIAMOND, GRAPHITIZATION, INSTABILITIES, POTENTIALS, EXCITATION, SILICON, SURFACE
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: http://discovery.ucl.ac.uk/id/eprint/1480334
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