Theoretical confirmation of a high-pressure rhombohedral phase in vanadium metal

Journal Article · Tue Feb 27 00:00:00 EST 2007 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.75.180101· OSTI ID:909633

Lee, B; Rudd, R E; Klepeis, J; Soderlind, P; Landa, A

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.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 909633
• Report Number(s): UCRL-JRNL-228577; PRBMDO; TRN: US0703940
• Journal Information: Physical Review, B: Condensed Matter, Vol. 75; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BCC LATTICES
ELECTRONIC STRUCTURE
VANADIUM
PHASE TRANSFORMATIONS