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High-Order Elastic Constants and Anharmonic Properties of NaBH_(4):First-Principles Calculations

         

摘要

We present theoretical studies for second-and third-order elastic constants in NaBH_(4) based on ab initio calculations.Our calculated second−order elastic constants agree well with available experimental results.The anharmonic properties of NaBH_(4),such as pressure derivative of the second−order elastic constants and the Grüneisen constants for long-wavelength acoustic mode γ(q,j),are characterized using the third-order elastic constants.

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