Impact of lattice vibrations on equation of state of the hardest boron phase

Original Publication: Eyvas Isaev, Sergey Simak, Arkady Mikhaylushkin, Yu. Kh. Vekilov, E. Yu. Zarechnaya, L. Dubrovinsky, N. Dubrovinskaia, M. Merlini, M. Hanfland and Igor Abrikosov, Impact of lattice vibrations on equation of state of the hardest boron phase, 2011, Physical Review B. Condensed Matter and Materials Physics, (83), 13, 132106. http://dx.doi.org/10.1103/PhysRevB.83.132106 Copyright: American Physical Society http://www.aps.org/
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.

Simak, SergeyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)sersi78 (author)
Mikhaylushkin, ArkadyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)arkmi35 (author)
Vekilov, Yu. Kh.Moscow State Institute Steel and Alloys (author)
Zarechnaya, E. Yu.Harvard University (author)
Dubrovinsky, L.University of Bayreuth (author)
Dubrovinskaia, N.University of Heidelberg (author)
Merlini, M.University of Milan (author)
Hanfland, M.ESRF (author)
Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43 (author)
Linköpings universitetTeoretisk Fysik (creator_code:org_t)

In:Physical Review B. Condensed Matter and Materials Physics: American Physical Society83:13, s. 132106-1098-01211550-235X

By the author/editor: Isaev, Eyvas; Simak, Sergey; Mikhaylushkin, A ...; Vekilov, Yu. Kh.; Zarechnaya, E. Y ...; Dubrovinsky, L.; show more...; Dubrovinskaia, N ...; Merlini, M.; Hanfland, M.; Abrikosov, Igor; show less...

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