Lattice orientation and crack size effect on the mechanical properties of Graphene

P. R. Budarapu; B. Javvaji; V. K. Sutrakar; D. Roy Mahapatra; M. Paggi; Goangseup Zi; Timon Rabczuk

doi:10.1007/s10704-016-0115-9

Lattice orientation and crack size effect on the mechanical properties of Graphene

P. R. Budarapu, B. Javvaji, V. K. Sutrakar, D. Roy Mahapatra, M. Paggi, Goangseup Zi, Timon Rabczuk

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

34 Citations (Scopus)

Abstract

The effect of lattice orientation and crack length on the mechanical properties of Graphene are studied based on molecular dynamics simulations. Bond breaking and crack initiation in an initial edge crack model with 13 different crack lengths, in 10 different lattice orientations of Graphene are examined. In all the lattice orientations, three recurrent fracture patterns are reported. The influence of the lattice orientation and crack length on yield stress and yield strain of Graphene is also investigated. The arm-chair fracture pattern is observed to possess the lowest yield properties. A sudden decrease in yield stress and yield strain can be noticed for crack sizes <10 nm. However, for larger crack sizes, a linear decrease in yield stress is observed, whereas a constant yield strain of ≈ 0.05 is noticed. Therefore, the yield strain of ≈ 0.05 can be considered as a critical strain value below which Graphene does not show failure. This information can be utilized as a lower bound for the design of nano-devices for various strain sensor applications. Furthermore, the yield data will be useful while developing the Graphene coating on Silicon surface in order to enhance the mechanical and electrical characteristics of solar cells and to arrest the growth of micro-cracks in Silicon cells.

Original language	English
Pages (from-to)	81-98
Number of pages	18
Journal	International Journal of Fracture
Volume	203
Issue number	1-2
DOIs	https://doi.org/10.1007/s10704-016-0115-9
Publication status	Published - 2017 Jan 1

Bibliographical note

Funding Information:
B. Javvaji, D. R. Mahaptra and T. Rabczuk gratefully acknowledge the financial support from the Germany Science Foundation (DFG) and from the International Research Staff Exchange Scheme (IRSES), FP7-PEOPLE-2010-IRSES, through the project 'MultiFrac'. M. Paggi and P. R. Budarapu acknowledge funding from the European Research Council (ERC), Grant No. 306622 to the ERC Starting Grant "Multi-field and multi-scale Computational Approach to Design and Durability of PhotoVoltaic Modules"âCA2PVM. B. Javvaji and D. R. Mahapatra thankfully acknowledge the use of computational facilities at the ACECOST Computational Science Lab, Department of Aerospace Engineering, IISc and funding under ACECOST Phase-III program of Aeronautics Research and Development Board, India. Zi appreciates the financial support through Grant No. 20133010021770, from the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Ministry of Trade, Industry & Energy, Republic of Korea.

Publisher Copyright:
© 2016, Springer Science+Business Media Dordrecht.

Keywords

Bond elongation and rotation
Graphene fracture
Lattice orientation and initial crack size
Molecular dynamics

ASJC Scopus subject areas

Computational Mechanics
Modelling and Simulation
Mechanics of Materials

Access to Document

10.1007/s10704-016-0115-9

Cite this

@article{51ee195842694cf4ba965c1eddfd4037,

title = "Lattice orientation and crack size effect on the mechanical properties of Graphene",

abstract = "The effect of lattice orientation and crack length on the mechanical properties of Graphene are studied based on molecular dynamics simulations. Bond breaking and crack initiation in an initial edge crack model with 13 different crack lengths, in 10 different lattice orientations of Graphene are examined. In all the lattice orientations, three recurrent fracture patterns are reported. The influence of the lattice orientation and crack length on yield stress and yield strain of Graphene is also investigated. The arm-chair fracture pattern is observed to possess the lowest yield properties. A sudden decrease in yield stress and yield strain can be noticed for crack sizes <10 nm. However, for larger crack sizes, a linear decrease in yield stress is observed, whereas a constant yield strain of ≈ 0.05 is noticed. Therefore, the yield strain of ≈ 0.05 can be considered as a critical strain value below which Graphene does not show failure. This information can be utilized as a lower bound for the design of nano-devices for various strain sensor applications. Furthermore, the yield data will be useful while developing the Graphene coating on Silicon surface in order to enhance the mechanical and electrical characteristics of solar cells and to arrest the growth of micro-cracks in Silicon cells.",

keywords = "Bond elongation and rotation, Graphene fracture, Lattice orientation and initial crack size, Molecular dynamics",

author = "Budarapu, {P. R.} and B. Javvaji and Sutrakar, {V. K.} and Mahapatra, {D. Roy} and M. Paggi and Goangseup Zi and Timon Rabczuk",

note = "Funding Information: B. Javvaji, D. R. Mahaptra and T. Rabczuk gratefully acknowledge the financial support from the Germany Science Foundation (DFG) and from the International Research Staff Exchange Scheme (IRSES), FP7-PEOPLE-2010-IRSES, through the project 'MultiFrac'. M. Paggi and P. R. Budarapu acknowledge funding from the European Research Council (ERC), Grant No. 306622 to the ERC Starting Grant {"}Multi-field and multi-scale Computational Approach to Design and Durability of PhotoVoltaic Modules{"}{\^a}CA2PVM. B. Javvaji and D. R. Mahapatra thankfully acknowledge the use of computational facilities at the ACECOST Computational Science Lab, Department of Aerospace Engineering, IISc and funding under ACECOST Phase-III program of Aeronautics Research and Development Board, India. Zi appreciates the financial support through Grant No. 20133010021770, from the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Ministry of Trade, Industry & Energy, Republic of Korea. Publisher Copyright: {\textcopyright} 2016, Springer Science+Business Media Dordrecht.",

year = "2017",

month = jan,

day = "1",

doi = "10.1007/s10704-016-0115-9",

language = "English",

volume = "203",

pages = "81--98",

journal = "International Journal of Fracture",

issn = "0376-9429",

publisher = "Springer Netherlands",

number = "1-2",

}

TY - JOUR

T1 - Lattice orientation and crack size effect on the mechanical properties of Graphene

AU - Budarapu, P. R.

AU - Javvaji, B.

AU - Sutrakar, V. K.

AU - Mahapatra, D. Roy

AU - Paggi, M.

AU - Zi, Goangseup

AU - Rabczuk, Timon

N1 - Funding Information: B. Javvaji, D. R. Mahaptra and T. Rabczuk gratefully acknowledge the financial support from the Germany Science Foundation (DFG) and from the International Research Staff Exchange Scheme (IRSES), FP7-PEOPLE-2010-IRSES, through the project 'MultiFrac'. M. Paggi and P. R. Budarapu acknowledge funding from the European Research Council (ERC), Grant No. 306622 to the ERC Starting Grant "Multi-field and multi-scale Computational Approach to Design and Durability of PhotoVoltaic Modules"âCA2PVM. B. Javvaji and D. R. Mahapatra thankfully acknowledge the use of computational facilities at the ACECOST Computational Science Lab, Department of Aerospace Engineering, IISc and funding under ACECOST Phase-III program of Aeronautics Research and Development Board, India. Zi appreciates the financial support through Grant No. 20133010021770, from the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Ministry of Trade, Industry & Energy, Republic of Korea. Publisher Copyright: © 2016, Springer Science+Business Media Dordrecht.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - The effect of lattice orientation and crack length on the mechanical properties of Graphene are studied based on molecular dynamics simulations. Bond breaking and crack initiation in an initial edge crack model with 13 different crack lengths, in 10 different lattice orientations of Graphene are examined. In all the lattice orientations, three recurrent fracture patterns are reported. The influence of the lattice orientation and crack length on yield stress and yield strain of Graphene is also investigated. The arm-chair fracture pattern is observed to possess the lowest yield properties. A sudden decrease in yield stress and yield strain can be noticed for crack sizes <10 nm. However, for larger crack sizes, a linear decrease in yield stress is observed, whereas a constant yield strain of ≈ 0.05 is noticed. Therefore, the yield strain of ≈ 0.05 can be considered as a critical strain value below which Graphene does not show failure. This information can be utilized as a lower bound for the design of nano-devices for various strain sensor applications. Furthermore, the yield data will be useful while developing the Graphene coating on Silicon surface in order to enhance the mechanical and electrical characteristics of solar cells and to arrest the growth of micro-cracks in Silicon cells.

AB - The effect of lattice orientation and crack length on the mechanical properties of Graphene are studied based on molecular dynamics simulations. Bond breaking and crack initiation in an initial edge crack model with 13 different crack lengths, in 10 different lattice orientations of Graphene are examined. In all the lattice orientations, three recurrent fracture patterns are reported. The influence of the lattice orientation and crack length on yield stress and yield strain of Graphene is also investigated. The arm-chair fracture pattern is observed to possess the lowest yield properties. A sudden decrease in yield stress and yield strain can be noticed for crack sizes <10 nm. However, for larger crack sizes, a linear decrease in yield stress is observed, whereas a constant yield strain of ≈ 0.05 is noticed. Therefore, the yield strain of ≈ 0.05 can be considered as a critical strain value below which Graphene does not show failure. This information can be utilized as a lower bound for the design of nano-devices for various strain sensor applications. Furthermore, the yield data will be useful while developing the Graphene coating on Silicon surface in order to enhance the mechanical and electrical characteristics of solar cells and to arrest the growth of micro-cracks in Silicon cells.

KW - Bond elongation and rotation

KW - Graphene fracture

KW - Lattice orientation and initial crack size

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=85009804110&partnerID=8YFLogxK

U2 - 10.1007/s10704-016-0115-9

DO - 10.1007/s10704-016-0115-9

M3 - Article

AN - SCOPUS:85009804110

SN - 0376-9429

VL - 203

SP - 81

EP - 98

JO - International Journal of Fracture

JF - International Journal of Fracture

IS - 1-2

ER -

Lattice orientation and crack size effect on the mechanical properties of Graphene

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this