Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon

R. Paul, S. X. Hu, and V. V. Karasiev
Phys. Rev. Lett. 122, 125701 – Published 25 March 2019
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Abstract

A multifaceted first-principles approach utilizing density functional theory, evolutionary algorithms, and lattice dynamics was used to construct the phase diagram of silicon up to 4 TPa and 26000K. These calculations predicted that (i) an anomalous sequence of face-centered cubic to body-centered cubic to simple cubic crystalline phase transitions occur at pressures of 2.87 and 3.89 TPa, respectively, along the cold curve, (ii) the orthorhombic phases of Imma and Cmce-16 appear on the phase diagram only when the anharmonic contribution to the Gibbs free energy is taken into account, and (iii) a substantial change in the slope of the principal Hugoniot is observed if the anharmonic free energy of the cubic diamond phase is considered.

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  • Received 20 November 2018

DOI:https://doi.org/10.1103/PhysRevLett.122.125701

© 2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

R. Paul, S. X. Hu*, and V. V. Karasiev

  • Laboratory for Laser Energetics, University of Rochester, Rochester, New York 14623, USA

  • *Corresponding author. shu@lle.rochester.edu

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Issue

Vol. 122, Iss. 12 — 29 March 2019

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