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Impact of lattice v...
Impact of lattice vibrations on equation of state of the hardest boron phase
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- Isaev, Eyvas (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Simak, Sergey (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Mikhaylushkin, Arkady (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Vekilov, Yu. Kh. (author)
- Moscow State Institute Steel and Alloys
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- Zarechnaya, E. Yu. (author)
- Harvard University
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- Dubrovinsky, L. (author)
- University of Bayreuth
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- Dubrovinskaia, N. (author)
- University of Heidelberg
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- Merlini, M. (author)
- University of Milan
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- Hanfland, M. (author)
- ESRF
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- American Physical Society, 2011
- 2011
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 83:13, s. 132106-
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Abstract
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- An accurate equation of state (EOS) is determined for the high-pressure orthorhombic phase of boron, B(28), experimentally as well as from ab initio calculations. The unique feature of our experiment is that it is carried out on the single crystal of B(28). In theory, we take into consideration the lattice vibrations, often neglected in first-principles simulations. We show that the phonon contribution has a profound effect on the EOS of B(28), giving rise to anomalously low values of the pressure derivative of the bulk modulus and greatly improving the agreement between theory and experiment.
Keyword
- TECHNOLOGY
- TEKNIKVETENSKAP
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- ref (subject category)
- art (subject category)
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- By the author/editor
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Isaev, Eyvas
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Simak, Sergey
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Mikhaylushkin, A ...
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Vekilov, Yu. Kh.
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Zarechnaya, E. Y ...
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Dubrovinsky, L.
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show more...
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Dubrovinskaia, N ...
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Merlini, M.
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Hanfland, M.
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Abrikosov, Igor
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show less...
- Articles in the publication
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Physical Review ...
- By the university
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Linköping University