Diamond’s third-order elastic constants: ab initio calculations and experimental investigation

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• 作者：Arsenii V. Telichko ; Sergey V. Erohin ; Gennady M. Kvashnin…
• 刊名：Journal of Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：52
• 期：6
• 页码：3447-3456
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general; Characterization and Evaluation of Materials; Polymer Sciences; Continuum Mechanics and Mechanics of Materials; Crystallography and Scattering Methods; Classical Mechanics;
• 出版者：Springer US
• ISSN：1573-4803
• 卷排序：52

文摘

In order to obtain more reliable values of diamond’s third-order elastic constants, experiments on bulk acoustic wave propagation under uniaxial stress application (up to 450 MPa) in pure IIa-type synthetic single-crystal diamond were carried out, and values of third-order elastic constants were calculated. We have also provided theoretical analysis using ab initio density functional theory approach which has shown close correspondence with the experimentally measured data. From ab initio calculations, the values of third-order elastic constants are (GPa): C₁₁₁ = −7611, C₁₁₂ = −1637, C₁₄₄ = −199, C₁₅₅ = −2799, C₁₂₃ = 604, C₄₅₆ = −1148, while experimental values are C₁₁₁ = −7750 ± 750, C₁₁₂ = −2220 ± 500, C₁₄₄ = −1780 ± 440, C₁₅₅ = −2800 ± 220, C₁₂₃ = 2100 ± 200, C₄₅₆ = −30 ± 150. The estimated values on diamond’s fourth-order elastic constants were obtained. The calculated stress–strain curves for different crystal orientations were investigated, including shear stress for [111] direction. From calculations for [100], [110], and [111] directions, the values of critical stress in case of the pure shear were estimated as 222, 113, and 84 GPa, respectively.