TY - JOUR
T1 - Superior mechanical and thermal properties than diamond
T2 - Diamond/lonsdaleite biphasic structure
AU - Yang, Bo
AU - Peng, Xianghe
AU - Zhao, Yinbo
AU - Yin, Deqiang
AU - Fu, Tao
AU - Huang, Cheng
N1 - Funding Information:
This work was financially supported by the National Natural Science Foundation of China (Nos. 11932004 and 11802045 ), the National Postdoctoral Program for Innovative Talents (No. BX20190039 ), the Postdoctoral Program for Innovative Talents of Chongqing (No. CQBX201804 ), and the Natural Science Foundation of Chongqing (No. cstc2019jcyj-bshX0029 ). First principles calculations were carried out at Supercomputing Center of Lv Liang Cloud Computing Center in China.
Funding Information:
This work was financially supported by the National Natural Science Foundation of China (Nos. 11932004 and 11802045), the National Postdoctoral Program for Innovative Talents (No. BX20190039), the Postdoctoral Program for Innovative Talents of Chongqing (No. CQBX201804), and the Natural Science Foundation of Chongqing (No. cstc2019jcyj-bshX0029). First principles calculations were carried out at Supercomputing Center of Lv Liang Cloud Computing Center in China.
Publisher Copyright:
© 2020
PY - 2020/7/1
Y1 - 2020/7/1
N2 - It has been found recently in experiments that diamond/lonsdaleite biphase could possess excellent thermal-mechanical properties, implying that the properties of carbon materials can be improved by reasonably designing their internal structures. The mechanism of the excellent performance arising from biphasic structure is still unknown and needs to be revealed. In this paper, we established a series of possible diamond/lonsdaleite biphasic structures and revealed the optimization mechanism of the biphasic structure using first principles calculations. It shows in our ab-initio molecular dynamics simulations that the lonsdaleite cannot exist stably at room temperature, which could explain why pure lonsdaleite can hardly be found or synthesized. Detailed analysis shows that partial slip would occur in the lonsdaleite region if the applied strain is sufficiently large, leading to the transition from biphasic phase to cubic phase. Then, further shear strain would be applied along the hard shear direction of the cubic structure, resulting in an ascent of stress. The results presented could offer an insight into the structural transformation at high temperature and large strain.
AB - It has been found recently in experiments that diamond/lonsdaleite biphase could possess excellent thermal-mechanical properties, implying that the properties of carbon materials can be improved by reasonably designing their internal structures. The mechanism of the excellent performance arising from biphasic structure is still unknown and needs to be revealed. In this paper, we established a series of possible diamond/lonsdaleite biphasic structures and revealed the optimization mechanism of the biphasic structure using first principles calculations. It shows in our ab-initio molecular dynamics simulations that the lonsdaleite cannot exist stably at room temperature, which could explain why pure lonsdaleite can hardly be found or synthesized. Detailed analysis shows that partial slip would occur in the lonsdaleite region if the applied strain is sufficiently large, leading to the transition from biphasic phase to cubic phase. Then, further shear strain would be applied along the hard shear direction of the cubic structure, resulting in an ascent of stress. The results presented could offer an insight into the structural transformation at high temperature and large strain.
KW - Biphasic structure
KW - Extreme shear strain
KW - First principle calculation
KW - Phase transition
KW - Ultrahard carbon materials
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U2 - 10.1016/j.jmst.2020.03.005
DO - 10.1016/j.jmst.2020.03.005
M3 - Article
AN - SCOPUS:85081933076
VL - 48
SP - 114
EP - 122
JO - Journal of Materials Science and Technology
JF - Journal of Materials Science and Technology
SN - 1005-0302
ER -