Abstract
We demonstrate an ultrafast (<0.1 ps) reversible phase transition in silicon (Si) under ultrafast pressure loading using molecular dynamics. Si changes its structure from cubic diamond to β-Sn on the shock-wave front. The phase transition occurs when the shock-wave pressure exceeds 11 GPa. Atomic volume, centrosymmetry, and the X-ray-diffraction spectrum were revealed as effective indicators of phase-transition dynamics. The latter, being registered in actual experimental conditions, constitutes a breakthrough in the path towards simple X-ray optical cross-correlation and pump-probe experiments.
Highlights
Silicon is the most studied semiconductor; its high-pressure phases due to new theoretical and experimental techniques have only been actively examined in recent years [1,2,3,4]
In the current work using molecular dynamics (MD), we investigated solid-to-solid phase transitions in Si under the shock-wave impact
The first set of simulations was performed under hydrostatic conditions
Summary
Silicon is the most studied semiconductor; its high-pressure phases due to new theoretical and experimental techniques have only been actively examined in recent years [1,2,3,4]. It is possible to accurately investigate the high-pressure behavior of materials, such as structural properties, solid-to-solid phase transitions, and dynamical properties. Si under static pressure transforms from the diamond (Si-I) to the metallic β-Sn (Si-II) structure at around 11 GPa. Under higher pressure, the hexagonal close-packed (hcp-Si-VII), face-centered cubic (fcc-Si-X) and other structures have been examined as possible high-pressure phases of Si [2,5,6,7,8]. Silicon has eleven (or even more) distinct stable and metastable crystalline phases at high pressures. Numerical calculations have predicted the structural phase transition from cubic diamond to β-Sn (~11 GPa) and from β-Sn to hcp for Si (about 40 GPa) [3,5,9,10,11]. Despite being reasonably wellunderstood under hydrostatic conditions, under dynamic loading, the phase transitions in
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
