Journal of Materials Science, volume 52, issue 6, pages 3447-3456
Diamond’s third-order elastic constants: ab initio calculations and experimental investigation
Telichko Arsenii V
1, 2
,
Erohin Sergey V
1, 2
,
Kvashnin Gennady M
2
,
Sorokin Pavel B.
1, 2, 3
,
Sorokin Boris P
1, 2
,
Blank Vladimir D
1, 2, 3
Publication type: Journal Article
Publication date: 2016-11-30
Journal:
Journal of Materials Science
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 4.5
ISSN: 00222461, 15734803
General Materials Science
Mechanical Engineering
Mechanics of Materials
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): 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.
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Telichko A. V. et al. Diamond’s third-order elastic constants: ab initio calculations and experimental investigation // Journal of Materials Science. 2016. Vol. 52. No. 6. pp. 3447-3456.
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Telichko A. V., Erohin S. V., Kvashnin G. M., Sorokin P. B., Sorokin B. P., Blank V. D. Diamond’s third-order elastic constants: ab initio calculations and experimental investigation // Journal of Materials Science. 2016. Vol. 52. No. 6. pp. 3447-3456.
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TY - JOUR
DO - 10.1007/s10853-016-0633-x
UR - https://doi.org/10.1007%2Fs10853-016-0633-x
TI - Diamond’s third-order elastic constants: ab initio calculations and experimental investigation
T2 - Journal of Materials Science
AU - Telichko, Arsenii V
AU - Erohin, Sergey V
AU - Kvashnin, Gennady M
AU - Sorokin, Pavel B.
AU - Sorokin, Boris P
AU - Blank, Vladimir D
PY - 2016
DA - 2016/11/30 00:00:00
PB - Springer Nature
SP - 3447-3456
IS - 6
VL - 52
SN - 0022-2461
SN - 1573-4803
ER -
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@article{2016_Telichko,
author = {Arsenii V Telichko and Sergey V Erohin and Gennady M Kvashnin and Pavel B. Sorokin and Boris P Sorokin and Vladimir D Blank},
title = {Diamond’s third-order elastic constants: ab initio calculations and experimental investigation},
journal = {Journal of Materials Science},
year = {2016},
volume = {52},
publisher = {Springer Nature},
month = {nov},
url = {https://doi.org/10.1007%2Fs10853-016-0633-x},
number = {6},
pages = {3447--3456},
doi = {10.1007/s10853-016-0633-x}
}
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Telichko, Arsenii V., et al. “Diamond’s third-order elastic constants: ab initio calculations and experimental investigation.” Journal of Materials Science, vol. 52, no. 6, Nov. 2016, pp. 3447-3456. https://doi.org/10.1007%2Fs10853-016-0633-x.