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Diamond’s third-order elastic constants: ab initio calculations and experimental investigation
- Source :
- Journal of Materials Science. 52:3447-3456
- Publication Year :
- 2016
- Publisher :
- Springer Science and Business Media LLC, 2016.
-
Abstract
- 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 [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.
- Subjects :
- Materials science
Mechanical Engineering
Ab initio
Diamond
Thermodynamics
02 engineering and technology
Pure shear
engineering.material
021001 nanoscience & nanotechnology
01 natural sciences
Crystal
Stress (mechanics)
Crystallography
Mechanics of Materials
Ab initio quantum chemistry methods
0103 physical sciences
Shear stress
engineering
General Materials Science
Density functional theory
010306 general physics
0210 nano-technology
Subjects
Details
- ISSN :
- 15734803 and 00222461
- Volume :
- 52
- Database :
- OpenAIRE
- Journal :
- Journal of Materials Science
- Accession number :
- edsair.doi...........c8b3f76e2623c0e099465cfd5db801a3