Structure and elastic properties of boron suboxide at 240 GPa
作者： Y. P. Lu , D. W. He
DOI: 10.1063/1.3110105
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摘要: Structure and elastic properties of boron suboxide at high pressure have been investigated using generalized gradient approximation within the plane-wave pseudopotential density functional theory. The constants are calculated finite strain method. dependences lattice parameters, constants, aggregate moduli, sound velocities predicted. It is found that most stable structure hcp zero corresponds to ratio c/a about 2.274 equilibrium parameters a0 c0 5.331 12.124 A, respectively. high-pressure indicate mechanically up 368 GPa. dependence normalized volume moduli agree well with recent experimental results. along different directions for obtained. shows shear wav...
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