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

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 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:
Research Org.:
Univ. of Rochester, NY (United States). Laboratory for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1505774
Alternate Identifier(s):
OSTI ID: 1546395
Report Number(s):
2018-276; 1483
Journal ID: ISSN 0031-9007; PRLTAO; 2018-276, 1483, 2442
Grant/Contract Number:  
NA0003856
Resource 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

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., 2019. 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. Mon . "Anharmonic and Anomalous Trends in the High-Pressure Phase Diagram of Silicon". United States. doi:10.1103/PhysRevLett.122.125701. https://www.osti.gov/servlets/purl/1505774.
@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}
}

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