Structural Stability of Complex Hydrides: LiBH4 Revisited

Zbigniew Łodziana and Tejs Vegge
Phys. Rev. Lett. 93, 145501 – Published 27 September 2004

Abstract

A systematic approach to study the phase stability of LiBH4 based on ab initio calculations is presented. Three thermodynamically stable phases are identified and a new phase of Cc symmetry is proposed for the first time for a complex hydride. The x-ray diffraction pattern and vibrational spectra of the Cc structure agree well with recently reported experimental data on LiBH4. Calculations of the free energy at finite temperatures suggest that the experimentally proposed P63mc phase is unstable at T>0   K.

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  • Received 26 February 2004

DOI:https://doi.org/10.1103/PhysRevLett.93.145501

©2004 American Physical Society

Authors & Affiliations

Zbigniew Łodziana1,2,* and Tejs Vegge1,3

  • 1Center for Atomic-scale Materials Physics and Department of Physics, DTU, DK-2800 Lyngby, Denmark
  • 2IFJ-PAN,ul. Radzikowskiego 152, Kraków, Poland
  • 3Danfoss Corporate Ventures A/S, DK-6430 Nordborg, Denmark

  • *Electronic address: lodziana@fysik.dtu.dk

Comments & Replies

Łodziana and Vegge Reply:

Zbigniew Łodziana and Tejs Vegge
Phys. Rev. Lett. 97, 119602 (2006)

Comment on “Structural Stability of Complex Hydrides: LiBH4 Revisited”

Nikolai A. Zarkevich and D. D. Johnson
Phys. Rev. Lett. 97, 119601 (2006)

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Vol. 93, Iss. 14 — 1 October 2004

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