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

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

Research output: Article

21 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

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Beryllium
beryllium
elastic properties
Elastic constants
Temperature
temperature
pulses
melting points
tin
echoes
Tin
ultrasonics
slopes
density functional theory
trends
Density functional theory
orbitals
Melting point
temperature dependence
Ultrasonics

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Temperature-dependent elastic properties of α -beryllium from first principles. / Kádas, K.; Vitos, L.; Ahuja, R.; Johansson, B.; Kollár, J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 76, No. 23, 235109, 10.12.2007.

Research output: Article

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