Temperature dependent elastic properties of alpha-beryllium from first principles
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
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.
IdentifiersURN: urn:nbn:se:uu:diva-16322DOI: 10.1103/PhysRevB.76.235109ISI: 000251986500036OAI: oai:DiVA.org:uu-16322DiVA: diva2:44093