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Related Experiment Videos

Pressure-induced structural transitions in MgH2.

P Vajeeston1, P Ravindran, A Kjekshus

  • 1Department of Chemistry, University of Oslo, Box 1033, Blindern, N-0315, Oslo, Norway. ponniahv@kjemi.uio.no

Physical Review Letters
|October 26, 2002
PubMed
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Magnesium dihydride (MgH2) stability was investigated under high pressure. MgH2 undergoes multiple phase transitions up to 20 GPa, revealing new high-pressure phases.

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Magnesium dihydride (MgH2) is a key material in hydrogen storage.
  • Understanding MgH2's structural behavior under pressure is crucial for its application.

Purpose of the Study:

  • To investigate the pressure-induced phase transitions and stability of MgH2 up to 20 GPa.
  • To computationally predict new high-pressure phases of MgH2.

Main Methods:

  • Density-functional theory (DFT) total-energy calculations.
  • High-throughput computational screening of MgH2 structures.

Main Results:

  • MgH2 transforms from alpha- to gamma-MgH2 at 0.39 GPa.
  • Further transitions to beta-, delta-, and epsilon-MgH2 phases were identified at 3.84, 6.73, and 10.26 GPa, respectively.

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  • Calculated structural data show excellent agreement with experimental findings.

    • Conclusions:

    • MgH2 exhibits complex structural transformations under high pressure.
    • New high-pressure phases of MgH2 have been computationally identified, expanding the understanding of its phase diagram.