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

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 26,000 K. These calculations predicted that (1) an anomalous sequence of face-centered cubic (fcc) to body-centered cubic (bcc) to simple cubic (sc) crystalline phase transitions occur at pressures of 2.87 TPa and 3.89 TPa, respectively, along the cold curve; (2) 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 (3) a drastic change in the slope of the principal Hugoniot is observed if the negative thermal expansion coefficient of the cubic diamond phase is taken into account through anharmonic effects.
Authors:
 [1] ;  [1] ;  [1]
  1. Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Publication Date:
Report Number(s):
2018-276; 1483
Journal ID: ISSN 0031-9007; PRLTAO; 2018-276, 1483, 2442
Grant/Contract Number:
NA0003856
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 122; Journal Issue: 12; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Rochester, NY (United States). Laboratory for Laser Energetics
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1505774

Paul, R., Hu, S. X., and Karasiev, V. V.. Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon. United States: N. p., Web. doi:10.1103/PhysRevLett.122.125701.
Paul, R., Hu, S. X., & Karasiev, V. V.. Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon. United States. doi:10.1103/PhysRevLett.122.125701.
Paul, R., Hu, S. X., and Karasiev, V. V.. 2019. "Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon". United States. doi:10.1103/PhysRevLett.122.125701.
@article{osti_1505774,
title = {Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon},
author = {Paul, R. and Hu, S. X. and Karasiev, V. V.},
abstractNote = {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 26,000 K. These calculations predicted that (1) an anomalous sequence of face-centered cubic (fcc) to body-centered cubic (bcc) to simple cubic (sc) crystalline phase transitions occur at pressures of 2.87 TPa and 3.89 TPa, respectively, along the cold curve; (2) 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 (3) a drastic change in the slope of the principal Hugoniot is observed if the negative thermal expansion coefficient of the cubic diamond phase is taken into account through anharmonic effects.},
doi = {10.1103/PhysRevLett.122.125701},
journal = {Physical Review Letters},
number = 12,
volume = 122,
place = {United States},
year = {2019},
month = {3}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initio molecular-dynamics simulation of the liquid-metal�amorphous-semiconductor transition in germanium
journal, May 1994