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Temperature-dependent elastic properties of alpha-beryllium from first principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material 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 23Article 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
Keyword [en]
total-energy calculations, wave basis-set, ab-initio, constants, metals, approximation, magnesium, behavior, modulus, surface
Identifiers
URN: urn:nbn:se:kth:diva-17188DOI: 10.1103/PhysRevB.76.235109ISI: 000251986500036Scopus ID: 2-s2.0-37149050608OAI: oai:DiVA.org:kth-17188DiVA: diva2:335231
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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Vitos, LeventeAhuja, RajeevJohansson, Börje
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