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Title: Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization

Abstract

Here, the density functional theory was employed to study the stress-strain behavior and elastic instabilities during the solid-solid phase transformation (PT) when subjected to a general stress tensor, as exemplified for semiconducting Si I and metallic Si II, where metallization precedes the PT, so stressed Si I can be a metal. The hydrostatic PT occurs at 76 GPa, while under uniaxial loading it is 11 GPa (3.7 GPa mean pressure), 21 times lower. The Si I→Si II PT is described by a critical value of the phase-field’s modified transformation work, and the PT criterion has only two parameters given six independent stress elements. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection rather than free energy minima used for equilibrium processing.

Authors:
 [1];  [1];  [1];  [1]
  1. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1481876
Alternate Identifier(s):
OSTI ID: 1492115
Report Number(s):
IS-J-9756
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:  
AC02-07CH11358; CMMI-1536925; DMR-1434613; W911NF-17-1-0225; N00014-16-1-2079; TG-MSS140033; MSS170015
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 121; Journal Issue: 16; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; Phase Transformation; Lattice Instability; General stress tensor; Density functional theory; Phase field

Citation Formats

Zarkevich, Nikolai A., Chen, Hao, Levitas, Valery I., and Johnson, Duane D. Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.121.165701.
Zarkevich, Nikolai A., Chen, Hao, Levitas, Valery I., & Johnson, Duane D. Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization. United States. doi:10.1103/PhysRevLett.121.165701.
Zarkevich, Nikolai A., Chen, Hao, Levitas, Valery I., and Johnson, Duane D. Wed . "Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization". United States. doi:10.1103/PhysRevLett.121.165701. https://www.osti.gov/servlets/purl/1481876.
@article{osti_1481876,
title = {Lattice Instability during Solid-Solid Structural Transformations under a General Applied Stress Tensor: Example of Si I → Si II with Metallization},
author = {Zarkevich, Nikolai A. and Chen, Hao and Levitas, Valery I. and Johnson, Duane D.},
abstractNote = {Here, the density functional theory was employed to study the stress-strain behavior and elastic instabilities during the solid-solid phase transformation (PT) when subjected to a general stress tensor, as exemplified for semiconducting Si I and metallic Si II, where metallization precedes the PT, so stressed Si I can be a metal. The hydrostatic PT occurs at 76 GPa, while under uniaxial loading it is 11 GPa (3.7 GPa mean pressure), 21 times lower. The Si I→Si II PT is described by a critical value of the phase-field’s modified transformation work, and the PT criterion has only two parameters given six independent stress elements. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection rather than free energy minima used for equilibrium processing.},
doi = {10.1103/PhysRevLett.121.165701},
journal = {Physical Review Letters},
number = 16,
volume = 121,
place = {United States},
year = {2018},
month = {10}
}

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Free Publicly Available Full Text
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Cited by: 6 works
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Figures / Tables:

FIG. 1 FIG. 1: DFT energy of Si versus lattice parameters c and a. Insets: Tetragonal (a = b, c) unit cells for stress-free Si ⅠⅠ (left), unstable SP (middle), and Si Ⅰ (right).

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.