Experimental study of the crystal stability and equation of state of Si to 248 GPa

Steven J. Duclos, Yogesh K. Vohra, and Arthur L. Ruoff
Phys. Rev. B 41, 12021 – Published 15 June 1990
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Abstract

The room-temperature equation of state of silicon, as determined from in situ energy-dispersive x-ray diffraction using a synchrotron source, is presented to 248 GPa. An intermediate phase between the primitive hexagonal and hexagonal-close-packed (hcp) phases is stable from 37.6±1.6 to 41.8±0.5 GPa, and is shown to be the same structure as the X phase of the alloy Bi0.8Pb0.2, and is not a simple restacking of hexagonal-close-packed layers (i.e., Sm-type, dhcp, or thcp). The hcp→fcc phase transition occurs at 79±2 GPa. The fcc phase remains stable to 248 GPa, where the silicon fractional volume is V/V0=0.361±0.006. Excellent agreement between first-principles total-energy calculations and these results is observed for the hcp→fcc transition pressure, and the fcc Si pressure-versus-volume equation of state.

  • Received 5 February 1990

DOI:https://doi.org/10.1103/PhysRevB.41.12021

©1990 American Physical Society

Authors & Affiliations

Steven J. Duclos, Yogesh K. Vohra, and Arthur L. Ruoff

  • Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853-1501

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Issue

Vol. 41, Iss. 17 — 15 June 1990

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