Temperature-dependent elastic properties of α -beryllium from first principles

K. Kádas, L. Vitos, R. Ahuja, B. Johansson, J. Kollár

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

Using density functional theory formulated within the framework of the exact muffin-tin orbitals method, we investigate the temperature dependence of the structural parameters and the elastic properties of the hexagonal closed-packed phase of Be (α-Be). We find that the elastic constants follow a normal behavior with temperature: decrease with increasing temperature with a slightly increasing slope. Up to the melting point, the monocrystalline elastic constants decrease by an average of 16% and the polycrystalline elastic constants by 10%. These trends contradict the large temperature factor observed in high-temperature direct pulse ultrasonic experiments. At the same time, the low-temperature pulse echo measurements confirm the present theoretical findings. Our results call for further accurate experimental studies on the elastic properties of α-Be at high temperatures.

Original languageEnglish
Article number235109
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number23
DOIs
Publication statusPublished - Dec 10 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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