- Email: [email protected]
Computational Modelling of Hybrid Boron Nitride-Carbon Nanosheets
Available online at www.sciencedirect.com
ScienceDirect Materials Today: Proceedings 18 (2019) 2403–2408
www.materialstoday.com/proceedings
ICMPC-2019
Computational Modelling of Hybrid Boron Nitride-Carbon Nanosheets V. Vijayaraghavan* and L.C. Zhang Laboratory for Precision and Nano Processing Technologies, School of Mechanical and Manufacturing Engineering, The University of New South Wales, NSW 2052, Australia
Abstract The tensile loading properties of a single layer hybrid boron nitride–carbon (BN–C) nanosheet are investigated in this paper using molecular dynamics simulations. The BN–C nanosheet consists of a hybrid lattice of BN and graphene segments which are arranged either in series or parallel arrangement. The tensile loading characteristics of the BN–C nanosheet are then investigated by systematically varying the arrangement, sheet size and temperature. The studies indicated that the parallel BN–C nanosheet exhibits improved mechanical characteristics compared to that of a series BN–C nanosheet. Additionally, while the tensile strength of BN–C nanosheet does not vary markedly with the sheet size, it shows a significant reduction at elevated temperatures. The studies presented in this work can guide in design of such hybrid BN–C nanosheet for applications involving nanocomposites, nanoelectromechanical devices and nanoscale sensors. © 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the 9th International Conference of Materials Processing and Characterization, ICMPC-2019 Keywords: Type your keywords here, separated by semicolons ;
1. Introduction The advent of new computational techniques and resources has triggered a rapid growth in the field of new materials development. Particularly, novel computational techniques are used to evaluate the mechanical strength of nanoscale materials, which are otherwise tedious to determine using conventional experimental methods. The hybrid boron nitride–carbon (BN–C) nanosheet is a relatively recent entrant in the domain of nanoscale materials which warrants its mechanical strength to be investigated for its potential applications. The lattice structure of hybrid BN–C
* Corresponding author. Tel.: +60420232068. E-mail address: [email protected] 2214-7853 © 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the 9th International Conference of Materials Processing and Characterization, ICMPC-2019
2404
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
nanosheet consists of equal segments of BN and graphene, which renders the unique synergistic properties of graphene and boron nitride nanosheets (BNNS). The laboratory scale fabrication of this hybrid nanostructure is still in its early stages. However, it is expected that some of the recent improvements [1, 2] in manufacturing of these advanced materials can trigger a rapid deployment of these materials for applications in nanoscale energy, composites and nanoelectromechanical devices. In the laboratory environment, a hybrid BN–C nanosheet can be synthesized by controlled doping of graphene segment in a BNNS or vice-versa [3]. The doping arrangement of graphene segment in the BNNS lattice can be done either in series or parallel arrangement (Fig. 1(a-b)). Che et. al. [1] fabricated the hybrid BN–C structure by a process of rolling and blending the carbon nanotube segment inside a BN nanostructured lattice. Zhong et. al. [2] created the hybrid nanostructure by thermally treating a mixture of carbon nanotube, boric acid and urea, thereby eliminating the need for a separate BN precursor. With the laboratory scale fabrication made possible, there has been some studies on characterizing the mechanical properties of these hybrid nanostructures. Zhang and Wang [4] studied the mechanical properties of hybrid BN–C nanotubes. They reported that the Young’s modulus of BN–C nanotubes showed almost linear relationship with the concentration of BN in the hybrid nanotube. Badjian and Seetodeh [5] formed a hybrid coating of BN over the carbon nanotube and investigated the mechanics of such hybrid nanostructures. They found that the coating of BN structure effectively shielded the mechanical properties of the CNT from getting influenced by external factors such as defects, temperature etc. Xiong and Tian [6] investigated the torsional loading characteristics of hybrid BN–C nanotubes using force and energy approach. The energy approach was found to be more effective in reporting the torsional mechanical properties of hybrid nanotube as it is independent of the nanotube wall thickness. They found that the effective torque of a hybrid BN–C nanotube increases with an increasing concentration of carbon atoms doped into the lattice of BNNT. Eshkalak et. al. [7] studied the mechanical properties of BN–C nanosheets with the BN and graphene segments combined through a butt-welded interface. Their studies showed that the shape of the defect formation at the interface influences the resulting mechanical strength of the hybrid nanosheet. Additionally, the ductile mode becomes more prominent in the nanosheet under tensile loading with increasing defect concentration. Zhang and Meguid [8] studied the effect of composition of BN on the compressive loading characteristics of hybrid BN–C nanotube. They demonstrated that an increase in concentration of BN will result in shell buckling of the hybrid nanotube. In nanotubes with lower BN concentrations, though shell buckling is observed, it depends predominantly on the magnitude of compressive strain applied. Zhang and Wang [9] analyzed the vibration frequencies of hybrid BN–C nanotube using continuum mechanics approach. They found that the oval shaped cross-section of a hybrid BN–C nanotube results in super imposing of two orthogonal frequencies that results in unique beat vibration. Zhao and Xue [10] deployed the classical mechanics theory to investigate the failure mechanics of hybrid BN–C nanosheet undergoing tensile loading. They showed that the hybrid BN–C nanosheet showed more plastic behavior than that of the graphene or BN nanosheet undergoing tensile loading. All the above studies demonstrate the unique mechanics of hybrid BN–C nanostructure. In the present work, the tensile properties of hybrid BN–C loaded in zigzag direction are investigated more comprehensively by systematically varying the sheet size and temperature.
(a)
(b)
Fig. 1. Hybrid BN–C nanosheet in (a) parallel and (b) series arrangement. The atoms depicted in ochre color represents boron, in blue color represents nitrogen and in black color represents carbon.
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
2405
2. Nanoscale simulation model The tensile loading mechanics of BN–C nanosheet is studied in this work by deploying molecular dynamics (MD) simulation. The atomic interactions of boron, nitrogen and carbon atoms in the hybrid sheet is described using a modified Tersoff potential [11] with parameters for B, N and C extracted from ref [12]. All simulations are carried out using the large scale atomic/molecular massively parallel simulator (LAMMPS) package [13]. The Tersoff potential has been successfully used in previous studies on modelling of B-N nanostructures [14-16]. The MD simulation of hybrid BN–C nanosheet enables a faster computation of the molecular energies of a large scale system, while also preserving the precision of computationally expensive ab initio or density functional theory models [17-19]. The procedure for tensile loading simulation of hybrid nanosheets is described in Fig. 2. The atoms at either end of the nanosheet (enclosed in the rectangle) are fixed and are given a fixed outward displacement to simulate a tensile loading. The nanosheet is first thermally relaxed in a NVT ensemble for 20 ps to remove any residual stresses. The end atoms are then subjected to displacement at a low strain rate of 0.001 ps-1, following which the resulting structure is equilibrated for 1 ps. The loading is continued until the sheet fractures and the data is recorded.
Fig. 2. The end atoms enclosed in the rectangle are fixed and subjected to outward displacement to simulate tensile loading in the hybrid nanosheet. 3. Results and discussion The effect of sheet size on the mechanical properties of hybrid BN–C nanosheet is investigated first by considering hybrid nanosheets of varying dimensions as listed in table 1. The width of the nanosheet is kept constant while the length is systematically increased by a factor of 50%. The tensile loading is simulated in both parallel as well as series hybrid nanosheets. The variation of maximum tensile force of the hybrid nanosheet with varying dimension is shown in Fig. 3. It can be seen that increasing the length of the nanosheet has no influence on the force characteristics of the nanosheet. It could further be observed that the nanosheet with parallel form of hybrid arrangement shows improved tensile qualities than the nanosheet with series arrangement. It follows from previous studies [4-6] that the BN segment is the weakest part in the hybrid nanosheet. In a series nanosheet, the BN is perpendicular to the loading direction, which effectively lowers the mechanical performance of the nanosheet. This provides valuable information that for applications requiring high strength, a parallel hybrid nanosheet will be more desirable. The computer generated snap shots of hybrid nanosheets at the onset of tensile fracture are depicted in Fig. 4 (a-b). It can be seen that regardless of arrangement, the fracture is always initiated at the B–N bond link. This could be explained as follows. The hybrid nanosheet consists of three varying interfaces, viz. B–N, N–C and B–C. The elements B, N and C have varying atomic diameters. The variation in atomic diameters between B and N atoms is the highest, which would have resulted in weaker bond strength of the B and N atoms. This facilitates an easier bond breaking criteria at the interface of B and N atoms at the initiation of crack growth during tensile loading.
2406
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408 Table 1. Dimensions of hybrid BN–C nanosheet considered in the study. Serial No.
Dimension of nanosheet (Length × Width)
1
43.07 Å × 42.63 Å
2
64.61 Å × 42.63 Å
3
86.14 Å × 42.63 Å
4
107.68 Å × 42.63 Å
Fig. 3. Variation of maximum tensile force for hybrid BN–C nanosheets with varying sheet dimensions.
(a)
(b)
Fig. 4. Snap shots of (a) parallel and (b) series hybrid BN–C nanosheets at the onset of tensile fracture. The effect of temperature on the tensile loading mechanics of hybrid nanosheet is investigated next by considering three temperatures, viz. 300 K, 600 K and 900 K. The variation of maximum tensile force of the hybrid nanosheet for varying temperatures is depicted in Fig. 5. It can be seen that increase in temperature effectively lowers the maximum tensile force of the hybrid nanosheet. This is due to the reason that the thermal stress of atoms increases at elevated temperatures. This results in weakening of the atomic structure of the hybrid nanosheet. The snap shots of equilibrated structures of a parallel hybrid nanosheet at the three temperature values considered are illustrated in Fig. 6 (a-c). It can be seen that the thermal energy of the nanosheet is substantially higher when the nanosheet is equilibrated at higher temperatures. The equilibrated structure of the hybrid nanosheet at high temperature shows fracture even before application of tensile loading. This results in weak bonding of the atomic lattice of the hybrid nanosheet. Hence, the effective tensile strength of the nanosheet decreases at high temperatures.
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
Fig. 5. Tensile loading characteristics of hybrid BN–C nanosheets at various temperatures
(a)
(b)
(c) Fig. 6. Equilibrated structures of hybrid BN–C nanosheets at (a) 300 K, (b) 600 K and (c) 900 K.
2407
2408
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
4. Conclusions The tensile loading mechanics of hybrid nanosheet is presented in this work using MD computational modelling technique. The hybrid BN–C nanosheet has unique atomic structure which warrants its mechanical properties to be investigated. The results show that the tensile loading characteristics of hybrid BN–C nanosheets are not affected by the variation in the sheet geometry. However, a variation is observed depending on the nature of arrangement of graphene and BN segments in the hybrid nanosheet. The study also shows that the hybrid BN–C nanosheets exhibit weaker tensile resistance at elevated temperatures. This is caused due to increase in the thermal stress associated with the temperature increase. The studies highlight a comprehensive analysis on the effects of the sheet geometry, nature of arrangement, and temperature on the tensile mechanics of BN–C nanosheets. This study could be useful for materials researchers seeking to exploit these hybrid nanostructures for applications related to nanoelectronics, nanosensors and nanocomposites. Acknowledgements The first author acknowledges the funding support received from UNSW, Sydney for the research work and for conference travel. References [1] Che, J, Jing, M, Liu, D, Wang, K, Fu, Q, Composites Part A: Applied Science and Manufacturing (2018) 112, 32. [2] Zhong, B, Cheng, Y, Wang, M, Bai, Y, Huang, X, Yu, Y, Wang, H, Wen, G, Composites Part A: Applied Science and Manufacturing (2018) 112, 515. [3] Z. Liu, L. Ma, G. Shi, W. Zhou, Y. Gong, S. Lei, X. Yang, J. Zhang, J. Yu, K.P. Hackenberg, A. Babakhani, J.C. Idrobo, R. Vajtai, J. Lou, P.M. Ajayan, Nature Nanotechnology (2013) 8 (2), 119. [4] Zhang, J., and Wang, C., Journal of Physics D: Applied Physics (2016) 49 (15). [5] Badjian, H., and Setoodeh, A. R., Physica B: Condensed Matter (2017) 507, 156. [6] Xiong, Q. L., and Tian, X. G., AIP Advances (2015) 5 (10). [7] Eshkalak, K.E., Sadeghzadeh, S., Jalaly, M., Computational Materials Science (2018) 149, 170. [8] Zhang, J., and Meguid, S. A., Physical Chemistry Chemical Physics (2015) 17 (19), 12726. [9] Zhang, J., and Wang, C., Computational Materials Science (2017) 127, 270. [10] Zhao, S., and Xue, J., Journal of Physics D: Applied Physics (2013) 46 (13). [11] Tersoff, J., Physical Review B (1989) 39 (8), 5566. [12] KinacI, A, Haskins, J.B., Sevik, C., ÇaǧIn, T., Physical Review B - Condensed Matter and Materials Physics (2012) 86 (11). [13] Plimpton, S., Journal of Computational Physics (1995) 117 (1), 1. [14] Vijayaraghavan, V., and Zhang, L., Nanomaterials (2018) 8 (7). [15] Vijayaraghavan, V., Garg, A., Wong, C.H., Tai, K., Singru, P.M., International Journal of Mechanics and Materials in Design (2015) 11 (1), 1-14. [16] Vijayaraghavan, V., Garg, A., Wong, C.H., Tai, K., Singru, P.M., Gao, L., Sangwan, K.S., Thermochimica Acta (2014) 594, 39-49. [17] Wong, C. H., and Vijayaraghavan, V., Journal of Nanomaterials (2012) 2012, 490872. [18] Vijayaraghavan, V., Dethan, J.F.N., Garg, A., Computational Materials Science (2018) 146, 176-183. [19] Vijayaraghavan, V., Dethan, J.F.N., Gao, L., Science China Physics, Mechanics & Astronomy (2018) 62 (3), 034611.
ScienceDirect Materials Today: Proceedings 18 (2019) 2403–2408
www.materialstoday.com/proceedings
ICMPC-2019
Computational Modelling of Hybrid Boron Nitride-Carbon Nanosheets V. Vijayaraghavan* and L.C. Zhang Laboratory for Precision and Nano Processing Technologies, School of Mechanical and Manufacturing Engineering, The University of New South Wales, NSW 2052, Australia
Abstract The tensile loading properties of a single layer hybrid boron nitride–carbon (BN–C) nanosheet are investigated in this paper using molecular dynamics simulations. The BN–C nanosheet consists of a hybrid lattice of BN and graphene segments which are arranged either in series or parallel arrangement. The tensile loading characteristics of the BN–C nanosheet are then investigated by systematically varying the arrangement, sheet size and temperature. The studies indicated that the parallel BN–C nanosheet exhibits improved mechanical characteristics compared to that of a series BN–C nanosheet. Additionally, while the tensile strength of BN–C nanosheet does not vary markedly with the sheet size, it shows a significant reduction at elevated temperatures. The studies presented in this work can guide in design of such hybrid BN–C nanosheet for applications involving nanocomposites, nanoelectromechanical devices and nanoscale sensors. © 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the 9th International Conference of Materials Processing and Characterization, ICMPC-2019 Keywords: Type your keywords here, separated by semicolons ;
1. Introduction The advent of new computational techniques and resources has triggered a rapid growth in the field of new materials development. Particularly, novel computational techniques are used to evaluate the mechanical strength of nanoscale materials, which are otherwise tedious to determine using conventional experimental methods. The hybrid boron nitride–carbon (BN–C) nanosheet is a relatively recent entrant in the domain of nanoscale materials which warrants its mechanical strength to be investigated for its potential applications. The lattice structure of hybrid BN–C
* Corresponding author. Tel.: +60420232068. E-mail address: [email protected] 2214-7853 © 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the 9th International Conference of Materials Processing and Characterization, ICMPC-2019
2404
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
nanosheet consists of equal segments of BN and graphene, which renders the unique synergistic properties of graphene and boron nitride nanosheets (BNNS). The laboratory scale fabrication of this hybrid nanostructure is still in its early stages. However, it is expected that some of the recent improvements [1, 2] in manufacturing of these advanced materials can trigger a rapid deployment of these materials for applications in nanoscale energy, composites and nanoelectromechanical devices. In the laboratory environment, a hybrid BN–C nanosheet can be synthesized by controlled doping of graphene segment in a BNNS or vice-versa [3]. The doping arrangement of graphene segment in the BNNS lattice can be done either in series or parallel arrangement (Fig. 1(a-b)). Che et. al. [1] fabricated the hybrid BN–C structure by a process of rolling and blending the carbon nanotube segment inside a BN nanostructured lattice. Zhong et. al. [2] created the hybrid nanostructure by thermally treating a mixture of carbon nanotube, boric acid and urea, thereby eliminating the need for a separate BN precursor. With the laboratory scale fabrication made possible, there has been some studies on characterizing the mechanical properties of these hybrid nanostructures. Zhang and Wang [4] studied the mechanical properties of hybrid BN–C nanotubes. They reported that the Young’s modulus of BN–C nanotubes showed almost linear relationship with the concentration of BN in the hybrid nanotube. Badjian and Seetodeh [5] formed a hybrid coating of BN over the carbon nanotube and investigated the mechanics of such hybrid nanostructures. They found that the coating of BN structure effectively shielded the mechanical properties of the CNT from getting influenced by external factors such as defects, temperature etc. Xiong and Tian [6] investigated the torsional loading characteristics of hybrid BN–C nanotubes using force and energy approach. The energy approach was found to be more effective in reporting the torsional mechanical properties of hybrid nanotube as it is independent of the nanotube wall thickness. They found that the effective torque of a hybrid BN–C nanotube increases with an increasing concentration of carbon atoms doped into the lattice of BNNT. Eshkalak et. al. [7] studied the mechanical properties of BN–C nanosheets with the BN and graphene segments combined through a butt-welded interface. Their studies showed that the shape of the defect formation at the interface influences the resulting mechanical strength of the hybrid nanosheet. Additionally, the ductile mode becomes more prominent in the nanosheet under tensile loading with increasing defect concentration. Zhang and Meguid [8] studied the effect of composition of BN on the compressive loading characteristics of hybrid BN–C nanotube. They demonstrated that an increase in concentration of BN will result in shell buckling of the hybrid nanotube. In nanotubes with lower BN concentrations, though shell buckling is observed, it depends predominantly on the magnitude of compressive strain applied. Zhang and Wang [9] analyzed the vibration frequencies of hybrid BN–C nanotube using continuum mechanics approach. They found that the oval shaped cross-section of a hybrid BN–C nanotube results in super imposing of two orthogonal frequencies that results in unique beat vibration. Zhao and Xue [10] deployed the classical mechanics theory to investigate the failure mechanics of hybrid BN–C nanosheet undergoing tensile loading. They showed that the hybrid BN–C nanosheet showed more plastic behavior than that of the graphene or BN nanosheet undergoing tensile loading. All the above studies demonstrate the unique mechanics of hybrid BN–C nanostructure. In the present work, the tensile properties of hybrid BN–C loaded in zigzag direction are investigated more comprehensively by systematically varying the sheet size and temperature.
(a)
(b)
Fig. 1. Hybrid BN–C nanosheet in (a) parallel and (b) series arrangement. The atoms depicted in ochre color represents boron, in blue color represents nitrogen and in black color represents carbon.
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
2405
2. Nanoscale simulation model The tensile loading mechanics of BN–C nanosheet is studied in this work by deploying molecular dynamics (MD) simulation. The atomic interactions of boron, nitrogen and carbon atoms in the hybrid sheet is described using a modified Tersoff potential [11] with parameters for B, N and C extracted from ref [12]. All simulations are carried out using the large scale atomic/molecular massively parallel simulator (LAMMPS) package [13]. The Tersoff potential has been successfully used in previous studies on modelling of B-N nanostructures [14-16]. The MD simulation of hybrid BN–C nanosheet enables a faster computation of the molecular energies of a large scale system, while also preserving the precision of computationally expensive ab initio or density functional theory models [17-19]. The procedure for tensile loading simulation of hybrid nanosheets is described in Fig. 2. The atoms at either end of the nanosheet (enclosed in the rectangle) are fixed and are given a fixed outward displacement to simulate a tensile loading. The nanosheet is first thermally relaxed in a NVT ensemble for 20 ps to remove any residual stresses. The end atoms are then subjected to displacement at a low strain rate of 0.001 ps-1, following which the resulting structure is equilibrated for 1 ps. The loading is continued until the sheet fractures and the data is recorded.
Fig. 2. The end atoms enclosed in the rectangle are fixed and subjected to outward displacement to simulate tensile loading in the hybrid nanosheet. 3. Results and discussion The effect of sheet size on the mechanical properties of hybrid BN–C nanosheet is investigated first by considering hybrid nanosheets of varying dimensions as listed in table 1. The width of the nanosheet is kept constant while the length is systematically increased by a factor of 50%. The tensile loading is simulated in both parallel as well as series hybrid nanosheets. The variation of maximum tensile force of the hybrid nanosheet with varying dimension is shown in Fig. 3. It can be seen that increasing the length of the nanosheet has no influence on the force characteristics of the nanosheet. It could further be observed that the nanosheet with parallel form of hybrid arrangement shows improved tensile qualities than the nanosheet with series arrangement. It follows from previous studies [4-6] that the BN segment is the weakest part in the hybrid nanosheet. In a series nanosheet, the BN is perpendicular to the loading direction, which effectively lowers the mechanical performance of the nanosheet. This provides valuable information that for applications requiring high strength, a parallel hybrid nanosheet will be more desirable. The computer generated snap shots of hybrid nanosheets at the onset of tensile fracture are depicted in Fig. 4 (a-b). It can be seen that regardless of arrangement, the fracture is always initiated at the B–N bond link. This could be explained as follows. The hybrid nanosheet consists of three varying interfaces, viz. B–N, N–C and B–C. The elements B, N and C have varying atomic diameters. The variation in atomic diameters between B and N atoms is the highest, which would have resulted in weaker bond strength of the B and N atoms. This facilitates an easier bond breaking criteria at the interface of B and N atoms at the initiation of crack growth during tensile loading.
2406
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408 Table 1. Dimensions of hybrid BN–C nanosheet considered in the study. Serial No.
Dimension of nanosheet (Length × Width)
1
43.07 Å × 42.63 Å
2
64.61 Å × 42.63 Å
3
86.14 Å × 42.63 Å
4
107.68 Å × 42.63 Å
Fig. 3. Variation of maximum tensile force for hybrid BN–C nanosheets with varying sheet dimensions.
(a)
(b)
Fig. 4. Snap shots of (a) parallel and (b) series hybrid BN–C nanosheets at the onset of tensile fracture. The effect of temperature on the tensile loading mechanics of hybrid nanosheet is investigated next by considering three temperatures, viz. 300 K, 600 K and 900 K. The variation of maximum tensile force of the hybrid nanosheet for varying temperatures is depicted in Fig. 5. It can be seen that increase in temperature effectively lowers the maximum tensile force of the hybrid nanosheet. This is due to the reason that the thermal stress of atoms increases at elevated temperatures. This results in weakening of the atomic structure of the hybrid nanosheet. The snap shots of equilibrated structures of a parallel hybrid nanosheet at the three temperature values considered are illustrated in Fig. 6 (a-c). It can be seen that the thermal energy of the nanosheet is substantially higher when the nanosheet is equilibrated at higher temperatures. The equilibrated structure of the hybrid nanosheet at high temperature shows fracture even before application of tensile loading. This results in weak bonding of the atomic lattice of the hybrid nanosheet. Hence, the effective tensile strength of the nanosheet decreases at high temperatures.
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
Fig. 5. Tensile loading characteristics of hybrid BN–C nanosheets at various temperatures
(a)
(b)
(c) Fig. 6. Equilibrated structures of hybrid BN–C nanosheets at (a) 300 K, (b) 600 K and (c) 900 K.
2407
2408
V. Vijayaraghavan and L.C. Zhang / Materials Today: Proceedings 18 (2019) 2403–2408
4. Conclusions The tensile loading mechanics of hybrid nanosheet is presented in this work using MD computational modelling technique. The hybrid BN–C nanosheet has unique atomic structure which warrants its mechanical properties to be investigated. The results show that the tensile loading characteristics of hybrid BN–C nanosheets are not affected by the variation in the sheet geometry. However, a variation is observed depending on the nature of arrangement of graphene and BN segments in the hybrid nanosheet. The study also shows that the hybrid BN–C nanosheets exhibit weaker tensile resistance at elevated temperatures. This is caused due to increase in the thermal stress associated with the temperature increase. The studies highlight a comprehensive analysis on the effects of the sheet geometry, nature of arrangement, and temperature on the tensile mechanics of BN–C nanosheets. This study could be useful for materials researchers seeking to exploit these hybrid nanostructures for applications related to nanoelectronics, nanosensors and nanocomposites. Acknowledgements The first author acknowledges the funding support received from UNSW, Sydney for the research work and for conference travel. References [1] Che, J, Jing, M, Liu, D, Wang, K, Fu, Q, Composites Part A: Applied Science and Manufacturing (2018) 112, 32. [2] Zhong, B, Cheng, Y, Wang, M, Bai, Y, Huang, X, Yu, Y, Wang, H, Wen, G, Composites Part A: Applied Science and Manufacturing (2018) 112, 515. [3] Z. Liu, L. Ma, G. Shi, W. Zhou, Y. Gong, S. Lei, X. Yang, J. Zhang, J. Yu, K.P. Hackenberg, A. Babakhani, J.C. Idrobo, R. Vajtai, J. Lou, P.M. Ajayan, Nature Nanotechnology (2013) 8 (2), 119. [4] Zhang, J., and Wang, C., Journal of Physics D: Applied Physics (2016) 49 (15). [5] Badjian, H., and Setoodeh, A. R., Physica B: Condensed Matter (2017) 507, 156. [6] Xiong, Q. L., and Tian, X. G., AIP Advances (2015) 5 (10). [7] Eshkalak, K.E., Sadeghzadeh, S., Jalaly, M., Computational Materials Science (2018) 149, 170. [8] Zhang, J., and Meguid, S. A., Physical Chemistry Chemical Physics (2015) 17 (19), 12726. [9] Zhang, J., and Wang, C., Computational Materials Science (2017) 127, 270. [10] Zhao, S., and Xue, J., Journal of Physics D: Applied Physics (2013) 46 (13). [11] Tersoff, J., Physical Review B (1989) 39 (8), 5566. [12] KinacI, A, Haskins, J.B., Sevik, C., ÇaǧIn, T., Physical Review B - Condensed Matter and Materials Physics (2012) 86 (11). [13] Plimpton, S., Journal of Computational Physics (1995) 117 (1), 1. [14] Vijayaraghavan, V., and Zhang, L., Nanomaterials (2018) 8 (7). [15] Vijayaraghavan, V., Garg, A., Wong, C.H., Tai, K., Singru, P.M., International Journal of Mechanics and Materials in Design (2015) 11 (1), 1-14. [16] Vijayaraghavan, V., Garg, A., Wong, C.H., Tai, K., Singru, P.M., Gao, L., Sangwan, K.S., Thermochimica Acta (2014) 594, 39-49. [17] Wong, C. H., and Vijayaraghavan, V., Journal of Nanomaterials (2012) 2012, 490872. [18] Vijayaraghavan, V., Dethan, J.F.N., Garg, A., Computational Materials Science (2018) 146, 176-183. [19] Vijayaraghavan, V., Dethan, J.F.N., Gao, L., Science China Physics, Mechanics & Astronomy (2018) 62 (3), 034611.