Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation

Cheng Huang; Xianghe Peng; Bo Yang; Yinbo Zhao; Henggao Xiang; Xiang Chen; Qibin Li; Tao Fu

doi:10.1016/j.ceramint.2017.09.089

Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation

Cheng Huang, Xianghe Peng, Bo Yang, Yinbo Zhao, Henggao Xiang, Xiang Chen, Qibin Li, Tao Fu

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

Abstract

We performed molecular dynamics (MD) simulations for the responses of single crystal (SC) and nanotwinned (nt) diamond films under nanoindentation, respectively, aimed to uncover the effects of twin boundary (TB) and twin thickness (δ) on hardness (H) and the corresponding deformation mechanisms. We found the Hall-Petch type relationship between H and δ. We also found that the inelastic deformation of SC-diamond under indentation could mainly be attributed to the nucleation and propagation of 〈110〉{111} dislocation loops. It showed that dislocation blockage and pile up at the TBs may induce additional hardening of the nt-diamond, while the softening of the material could be attributed to: (i) the formation and movement of the dislocation loops parallel with the surface, and (ii) the breakage of TBs, which may serve as new sites for dislocations nucleation.

Original language	English
Pages (from-to)	16888-16894
Number of pages	7
Journal	Ceramics International
Volume	43
Issue number	18
DOIs	https://doi.org/10.1016/j.ceramint.2017.09.089
Publication status	Published - 2017 Dec 15
Externally published	Yes

Keywords

Deformation mechanism
MD simulation
Nanoindentation
nt-Diamond

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Process Chemistry and Technology
Surfaces, Coatings and Films
Materials Chemistry

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title = "Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation",

abstract = "We performed molecular dynamics (MD) simulations for the responses of single crystal (SC) and nanotwinned (nt) diamond films under nanoindentation, respectively, aimed to uncover the effects of twin boundary (TB) and twin thickness (δ) on hardness (H) and the corresponding deformation mechanisms. We found the Hall-Petch type relationship between H and δ. We also found that the inelastic deformation of SC-diamond under indentation could mainly be attributed to the nucleation and propagation of 〈110〉{111} dislocation loops. It showed that dislocation blockage and pile up at the TBs may induce additional hardening of the nt-diamond, while the softening of the material could be attributed to: (i) the formation and movement of the dislocation loops parallel with the surface, and (ii) the breakage of TBs, which may serve as new sites for dislocations nucleation.",

keywords = "Deformation mechanism, MD simulation, Nanoindentation, nt-Diamond",

author = "Cheng Huang and Xianghe Peng and Bo Yang and Yinbo Zhao and Henggao Xiang and Xiang Chen and Qibin Li and Tao Fu",

note = "Funding Information: This work was supported by National Natural Science Foundation of China (grant no. 11332013 ); Chongqing Scientific & Technological Talents Program (grant no. KJXX2017001 ); Chongqing Graduate Student Research Innovation Project (grant no. CYB17019 ); and Chongqing Research Program of Basic Research and Frontier Technology (grant nos. cstc2015jcyjA50008 and cstc2016jcyjA0366 ). The authors would like to thank the kind comments from the reviewer.",

year = "2017",

month = dec,

day = "15",

doi = "10.1016/j.ceramint.2017.09.089",

language = "English",

volume = "43",

pages = "16888--16894",

journal = "Ceramics International",

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T1 - Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation

AU - Huang, Cheng

AU - Peng, Xianghe

AU - Yang, Bo

AU - Zhao, Yinbo

AU - Xiang, Henggao

AU - Chen, Xiang

AU - Li, Qibin

AU - Fu, Tao

N1 - Funding Information: This work was supported by National Natural Science Foundation of China (grant no. 11332013 ); Chongqing Scientific & Technological Talents Program (grant no. KJXX2017001 ); Chongqing Graduate Student Research Innovation Project (grant no. CYB17019 ); and Chongqing Research Program of Basic Research and Frontier Technology (grant nos. cstc2015jcyjA50008 and cstc2016jcyjA0366 ). The authors would like to thank the kind comments from the reviewer.

PY - 2017/12/15

Y1 - 2017/12/15

N2 - We performed molecular dynamics (MD) simulations for the responses of single crystal (SC) and nanotwinned (nt) diamond films under nanoindentation, respectively, aimed to uncover the effects of twin boundary (TB) and twin thickness (δ) on hardness (H) and the corresponding deformation mechanisms. We found the Hall-Petch type relationship between H and δ. We also found that the inelastic deformation of SC-diamond under indentation could mainly be attributed to the nucleation and propagation of 〈110〉{111} dislocation loops. It showed that dislocation blockage and pile up at the TBs may induce additional hardening of the nt-diamond, while the softening of the material could be attributed to: (i) the formation and movement of the dislocation loops parallel with the surface, and (ii) the breakage of TBs, which may serve as new sites for dislocations nucleation.

AB - We performed molecular dynamics (MD) simulations for the responses of single crystal (SC) and nanotwinned (nt) diamond films under nanoindentation, respectively, aimed to uncover the effects of twin boundary (TB) and twin thickness (δ) on hardness (H) and the corresponding deformation mechanisms. We found the Hall-Petch type relationship between H and δ. We also found that the inelastic deformation of SC-diamond under indentation could mainly be attributed to the nucleation and propagation of 〈110〉{111} dislocation loops. It showed that dislocation blockage and pile up at the TBs may induce additional hardening of the nt-diamond, while the softening of the material could be attributed to: (i) the formation and movement of the dislocation loops parallel with the surface, and (ii) the breakage of TBs, which may serve as new sites for dislocations nucleation.

KW - Deformation mechanism

KW - MD simulation

KW - Nanoindentation

KW - nt-Diamond

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JF - Ceramics International

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Molecular dynamics simulations for responses of nanotwinned diamond films under nanoindentation

Abstract

Keywords

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