Band structure theory of the bcc to hcp Burgers distortion

Feng, Bojun; Widom, Michael

doi:10.1103/physrevb.98.174108

Band structure theory of the bcc to hcp Burgers distortion

Journal Article · Tue Nov 20 00:00:00 EST 2018 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.98.174108· OSTI ID:1612211

Feng, Bojun ^[1]; Widom, Michael ^[2]

Carnegie Mellon Univ., Pittsburgh, PA (United States); DOE/OSTI
Carnegie Mellon Univ., Pittsburgh, PA (United States)

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 k_S when the gap opens relates to the reciprocal lattice vector G = (1 1/2 1/2) of the distorted bcc structure as k_S = 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.

View Accepted Manuscript (DOE)

Research Organization:: Carnegie Mellon Univ., Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0014506

OSTI ID:: 1612211

Alternate ID(s):: OSTI ID: 1482854

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 17 Vol. 98; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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