Diamond’s third-order elastic constants: ab initio calculations and experimental investigation
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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): C 111 = −7611, C 112 = −1637, C 144 = −199, C 155 = −2799, C 123 = 604, C 456 = −1148, while experimental values are C 111 = −7750 ± 750, C 112 = −2220 ± 500, C 144 = −1780 ± 440, C 155 = −2800 ± 220, C 123 = 2100 ± 200, C 456 = −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  direction. From calculations for , , and  directions, the values of critical stress in case of the pure shear were estimated as 222, 113, and 84 GPa, respectively.
KeywordsElastic Constant Uniaxial Pressure Strain Dependence Bulk Acoustic Wave Crystalline Direction
The work was carried out with the use of the Shared Facilities Center “Study of Nanostructured, Carbon, and Superhard Materials” of the Technological Institute for Superhard and Novel Carbon Materials. Calculations were made on the “Cherry” supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST «MISIS» (supported via the Grant from the Ministry of Education and Science of the Russian Federation No. 14.Y26.31.0005). P.B.S. gratefully acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (No. K2-2015-033) and Grant of President of Russian Federation for government support of young PhD scientists (MK-6218.2015.2). The work (B.P.S.) was in part supported by a grant of Russian Science Foundation (Project #16-12-10293).
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Conflict of interest
The authors declare that they have no conflict of interest.
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