Research output: Contribution to journal › Article › peer-review
Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases : Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds. / Baek, Woohyeon; Gromilov, Sergey A.; Kuklin, Artem V. et al.
In: Nano Letters, Vol. 19, No. 3, 13.03.2019, p. 1570-1576.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Unique Nanomechanical Properties of Diamond-Lonsdaleite Biphases
T2 - Combined Experimental and Theoretical Consideration of Popigai Impact Diamonds
AU - Baek, Woohyeon
AU - Gromilov, Sergey A.
AU - Kuklin, Artem V.
AU - Kovaleva, Evgenia A.
AU - Fedorov, Alexandr S.
AU - Sukhikh, Alexander S.
AU - Hanfland, Michael
AU - Pomogaev, Vladimir A.
AU - Melchakova, Iuliia A.
AU - Avramov, Paul V.
AU - Yusenko, Kirill V.
N1 - Publisher Copyright: © 2019 American Chemical Society.
PY - 2019/3/13
Y1 - 2019/3/13
N2 - For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3-100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.
AB - For the first time, lonsdaleite-rich impact diamonds from one of the largest Popigai impact crater (Northern Siberia) with a high concentration of structural defects are investigated under hydrostatic compression up to 25 GPa. It is found that, depending on the nature of a sample, the bulk modulus for lonsdaleite experimentally obtained by X-ray diffraction in diamond-anvil cells is systematically lower and equal to 93.3-100.5% of the average values of the bulk moduli of a diamond matrix. Density functional theory calculations reveal possible coexistence of a number of diamond/lonsdaleite and twin diamond biphases. Among the different mutual configurations, separate inclusions of one lonsdaleite (001) plane per four diamond (111) demonstrate the lowest energy per carbon atom, suggesting a favorable formation of single-layer lonsdaleite (001) fragments inserted in the diamond matrix. Calculated formation energies and experimental diamond (311) and lonsdaleite (331) powder X-ray diffraction patterns indicate that all biphases could be formed under high-temperature, high-pressure conditions. Following the equation of states, the bulk modulus of the diamond (111)/lonsdaleite (001) biphase is the largest one among all bulk moduli, including pristine diamond and lonsdaleite.
KW - compressibility
KW - diamond/lonsdailete biphases
KW - high-pressure
KW - Impact diamonds
KW - lonsdaleite
UR - http://www.scopus.com/inward/record.url?scp=85061932515&partnerID=8YFLogxK
U2 - 10.1021/acs.nanolett.8b04421
DO - 10.1021/acs.nanolett.8b04421
M3 - Article
C2 - 30735045
AN - SCOPUS:85061932515
VL - 19
SP - 1570
EP - 1576
JO - Nano Letters
JF - Nano Letters
SN - 1530-6984
IS - 3
ER -
ID: 18622146