Theoretical confirmation of a high-pressure rhombohedral phase in vanadium metal [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Energy, 2007.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: PDF-file: 13 pages; size: 0.3 Mbytes
Additional Creators:: Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

Access Online

www.osti.gov

Availability

Finding items...

Restrictions on Access:

Free-to-read Unrestricted online access

Summary:

Recent diamond-anvil-cell (DAC) experiments revealed a new phase in vanadium metal at high pressure. Here we present results from first-principles electronic-structure calculations confirming the existence of such phase. The new phase is due to a rhombohedral distortion of the body-centered-cubic (bcc) ambient-pressure phase. The calculated transition pressure of 0.84 Mbar and density compare favorably with the measured data. Interestingly, a re-entrant bcc phase is discovered at an ultra high pressure, close to the limit of DAC experimental capabilities, of about 2.8 Mbar. We show, extending prior work, that the phase transitions in vanadium are driven by subtle electronic-structure effects.

Report Numbers:

E 1.99:ucrl-jrnl-228577
ucrl-jrnl-228577

Subject(s):

Other Subject(s):

Note:

Published through SciTech Connect.
02/27/2007.
"ucrl-jrnl-228577"
Physical Review B, vol. 75, n/a, May 18, 2007, pp. 180101 75 ISSN 0163-1829; PRBMDO FT
Lee, B; Rudd, R E; Soderlind, P; Klepeis, J; Landa, A.

Funding Information:

W-7405-ENG-48

View MARC record | catkey: 14061714