Theoretical study of protactinium at high pressure

MRS Online Proceedings Library volume 893, Article number: 8930606 (2005) Cite this article

Abstract

We have studied the crystal structure of Pa metal under high pressure by means of first-principles calculations based on the density functional theory (DFT) using the generalized gradient approximation (GGA). The body centered tetragonal (bct) to orthorhombic (α-U) phase transition was calculated to take place at 29 GPa and with a volume change of 1.3%. The calculated c/a for the bct phase reaches the ideal c/a value (0.816) at around 50 GPa. A bulk modulus of 113 GPa was derived from a Murnaghan equation of state (EOS) fitting procedure. Our results are in general good agreement with recent experiment performed by Haire et al. [Phys. Rev. B 67, 134101 (2003)]. We have also calculated the phonon spectrum for fcc, bct and bcc Pa. The latter gives imaginary frequencies showing the low temperature instability of this crystallographic phase for Pa.

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Affiliations

  1. Condensed Matter Theory Group, Department of Physics, Uppsala University, BOX 530, S-751 21, Uppsala, Sweden

    Börje Johansson & Rajeev Ahuja

  2. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvägen 23, SE-100 44, Stockholm, Sweden

    Börje Johansson, Sa Li & Rajeev Ahuja

  3. AB Sandvik Materials Technology, SE-811 81, Sandviken, Sweden

    Börje Johansson

  4. Department of Physics, Virginia Commonwealth University, 23284, Richmond, VA, USA

    Sa Li

  5. Theoretical Physics Department, Moscow State Institute of Steel and Alloys (Technological University), 4 Leninskii prospect, 119 849, Moscow, Russia

    Eyvaz Isaev

Authors
  1. Börje Johansson
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  2. Sa Li
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  3. Eyvaz Isaev
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  4. Rajeev Ahuja
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Correspondence to Börje Johansson.

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Johansson, B., Li, S., Isaev, E. et al. Theoretical study of protactinium at high pressure. MRS Online Proceedings Library 893, 8930606 (2005). https://doi.org/10.1557/PROC-0893-JJ06-06

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