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Title: Band structure theory of the bcc to hcp Burgers distortion

Abstract

The Burgers distortion is a two-stage transition between bcc and hcp structures. Refractory metal elements from the Sc and Ti columns of the periodic table (bcc/hcp elements) form bcc structures at high temperatures but transition to hcp at low temperatures via the Burgers distortion. Elements of the V and Cr columns, in contrast, remain bcc at all temperatures. The energy landscape of bcc/hcp elements exhibits an alternating slide instability, while the normal bcc elements remain stable as bcc structures. This instability is verified by the presence of unstable elastic constants and vibrational modes for bcc/hcp elements, while those elastic constants and modes are stable in bcc elements. We show that a pseudogap opening in the density of states at the Fermi level drives the Burgers distortion in bcc/hcp elements, suggesting the transition is of the Jahn-Teller-Peierls type. Here, the pseudogap lies below the Fermi level for regular bcc elements in the V and Cr columns of the periodic table. The wave vector kS when the gap opens relates to the reciprocal lattice vector G = (1 1/2 1/2) of the distorted bcc structure as kS = 1/2G. The bcc binary alloys containing both bcc/hcp and bcc elements exhibit a similarmore » instability but stabilize part way through the bcc to hcp transition.« less

Authors:
 [1];  [1]
  1. Carnegie Mellon Univ., Pittsburgh, PA (United States)
Publication Date:
Research Org.:
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1612211
Alternate Identifier(s):
OSTI ID: 1482854
Grant/Contract Number:  
SC0014506
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Crystal structure; Elastic modulus; Electronic structure of atoms & molecules; First-principles calculations; Jahn-Teller effect; Peierls transition; Phonons; Structural phase transition

Citation Formats

Feng, Bojun, and Widom, Michael. Band structure theory of the bcc to hcp Burgers distortion. United States: N. p., 2018. Web. https://doi.org/10.1103/physrevb.98.174108.
Feng, Bojun, & Widom, Michael. Band structure theory of the bcc to hcp Burgers distortion. United States. https://doi.org/10.1103/physrevb.98.174108
Feng, Bojun, and Widom, Michael. Tue . "Band structure theory of the bcc to hcp Burgers distortion". United States. https://doi.org/10.1103/physrevb.98.174108. https://www.osti.gov/servlets/purl/1612211.
@article{osti_1612211,
title = {Band structure theory of the bcc to hcp Burgers distortion},
author = {Feng, Bojun and Widom, Michael},
abstractNote = {The Burgers distortion is a two-stage transition between bcc and hcp structures. Refractory metal elements from the Sc and Ti columns of the periodic table (bcc/hcp elements) form bcc structures at high temperatures but transition to hcp at low temperatures via the Burgers distortion. Elements of the V and Cr columns, in contrast, remain bcc at all temperatures. The energy landscape of bcc/hcp elements exhibits an alternating slide instability, while the normal bcc elements remain stable as bcc structures. This instability is verified by the presence of unstable elastic constants and vibrational modes for bcc/hcp elements, while those elastic constants and modes are stable in bcc elements. We show that a pseudogap opening in the density of states at the Fermi level drives the Burgers distortion in bcc/hcp elements, suggesting the transition is of the Jahn-Teller-Peierls type. Here, the pseudogap lies below the Fermi level for regular bcc elements in the V and Cr columns of the periodic table. The wave vector kS when the gap opens relates to the reciprocal lattice vector G = (1 1/2 1/2) of the distorted bcc structure as kS = 1/2G. The bcc binary alloys containing both bcc/hcp and bcc elements exhibit a similar instability but stabilize part way through the bcc to hcp transition.},
doi = {10.1103/physrevb.98.174108},
journal = {Physical Review B},
number = 17,
volume = 98,
place = {United States},
year = {2018},
month = {11}
}

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