Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach
Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young...
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| Format: | Article |
| Language: | English |
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Semnan University
2016-04-01
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| Series: | Mechanics of Advanced Composite Structures |
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| Online Access: | https://macs.semnan.ac.ir/article_392_4b63482ba12906f9da678e9206186ce5.pdf |
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| author | Morteza Ghorbanzadeh-Ahangari |
| author_facet | Morteza Ghorbanzadeh-Ahangari |
| author_sort | Morteza Ghorbanzadeh-Ahangari |
| collection | DOAJ |
| description | Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvature widths under axial strain. Also, this method was used to determine the magnitude of the curvature on the aforementioned mechanical properties. From the results it can be concluded that Young's moduli of straight graphene is equal to 1.3 TPa and this mechanical property decreases slowly by decreasing the curvature width of graphenes. Also, the average potential energy and Young's modulus of graphenes decrease with increasing the number of curvature. In next section the Young's moduli of one-atom vacancy and two-atom vacancy defect were calculated and it was found that this mechanical property decreased with increasing the number of atom vacancy in the curved graphene. |
| format | Article |
| id | doaj-art-f8c53e7da72a4292b9dd49b319396052 |
| institution | Kabale University |
| issn | 2423-4826 2423-7043 |
| language | English |
| publishDate | 2016-04-01 |
| publisher | Semnan University |
| record_format | Article |
| series | Mechanics of Advanced Composite Structures |
| spelling | doaj-art-f8c53e7da72a4292b9dd49b3193960522024-12-16T21:01:41ZengSemnan UniversityMechanics of Advanced Composite Structures2423-48262423-70432016-04-013191310.22075/macs.2016.392392Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding ApproachMorteza Ghorbanzadeh-Ahangari0University of MazandaranDue to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvature widths under axial strain. Also, this method was used to determine the magnitude of the curvature on the aforementioned mechanical properties. From the results it can be concluded that Young's moduli of straight graphene is equal to 1.3 TPa and this mechanical property decreases slowly by decreasing the curvature width of graphenes. Also, the average potential energy and Young's modulus of graphenes decrease with increasing the number of curvature. In next section the Young's moduli of one-atom vacancy and two-atom vacancy defect were calculated and it was found that this mechanical property decreased with increasing the number of atom vacancy in the curved graphene.https://macs.semnan.ac.ir/article_392_4b63482ba12906f9da678e9206186ce5.pdfcurved graphenedensity functional tight-bindingdefectyoung's modulus |
| spellingShingle | Morteza Ghorbanzadeh-Ahangari Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach Mechanics of Advanced Composite Structures curved graphene density functional tight-binding defect young's modulus |
| title | Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach |
| title_full | Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach |
| title_fullStr | Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach |
| title_full_unstemmed | Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach |
| title_short | Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach |
| title_sort | effect of curvature on the mechanical properties of graphene a density functional tight binding approach |
| topic | curved graphene density functional tight-binding defect young's modulus |
| url | https://macs.semnan.ac.ir/article_392_4b63482ba12906f9da678e9206186ce5.pdf |
| work_keys_str_mv | AT mortezaghorbanzadehahangari effectofcurvatureonthemechanicalpropertiesofgrapheneadensityfunctionaltightbindingapproach |