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

机译:晶格振动对最硬硼相态方程的影响

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摘要

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.
机译:通过实验以及从头算计算,确定了硼的高压正交相B_(28)的精确状态方程(EOS)。我们的实验的独特之处在于它是在B_(28)的单晶上进行的。从理论上讲,我们考虑了晶格振动,这在第一性原理模拟中经常被忽略。我们表明,声子的贡献对B_(28)的EOS产生了深远的影响,导致体积模量的压力导数异常低,极大地改善了理论与实验之间的一致性。

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  • 来源
    《Physical review》 |2011年第13期|p.132106.1-132106.4|共4页
  • 作者单位

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-531 83 Linkoping, Sweden,Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Moscow, Russia;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-531 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-531 83 Linkoping, Sweden;

    Theoretical Physics Department, Moscow State Institute of Steel and Alloys, Moscow, Russia;

    Leyman Laboratory of Physics, Harvard University, Cambridge, Massachusetts 02138, USA;

    Bayerisches Geoinstitut, Universitdt Bayreuth, D-95440 Bayreuth, Germany;

    Mineralphysik, Institutfur Geowissenschaften, Universitdt Heidelberg, D-69I20 Heidelberg, Germany;

    Dipartimento di Scienze della Terra, Universita degli Studi di Milano Via Botticelli 23,1-20133 Milano, Italy;

    ESRF, Boite Postale 220, F-38043 Grenoble, France;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-531 83 Linkoping, Sweden;

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