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Temperature dependent elastic properties of alpha-beryllium from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 76, no 23, 235109- p.Article in journal (Refereed) Published
Abstract [en]

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 (alpha-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 alpha-Be at high temperatures.

Place, publisher, year, edition, pages
2007. Vol. 76, no 23, 235109- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-16322DOI: 10.1103/PhysRevB.76.235109ISI: 000251986500036OAI: oai:DiVA.org:uu-16322DiVA: diva2:44093
Available from: 2008-05-16 Created: 2008-05-16 Last updated: 2017-12-08Bibliographically approved

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Kádas, KrisztinaVitos, LeventeAhuja, RajeevJohansson, Borje

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