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Temperature-depende...
Temperature-dependent elastic properties of alpha-beryllium from first principles
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- Kádas, Krisztina (författare)
- Uppsala universitet,Fysiska institutionen
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Materialvetenskap,Fysiska institutionen
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen
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Kollar, J. (författare)
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(creator_code:org_t)
- 2007
- 2007
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 76:23
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- total-energy calculations
- wave basis-set
- ab-initio
- constants
- metals
- approximation
- magnesium
- behavior
- modulus
- surface
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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