Mechanical property assessment of black phosphorene nanotube using molecular dynamics simulation.
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| Title: | Mechanical property assessment of black phosphorene nanotube using molecular dynamics simulation. |
|---|---|
| Authors: | Chen, Wen-Hwa1, Yu, Ching-Feng1 d9733548@oz.nthu.edu.tw, Chen, I-Chu1, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw |
| Source: | Computational Materials Science. Jun2017, Vol. 133, p35-44. 10p. |
| Subjects: | Molecular dynamics, Phosphorene, Nanotubes, Thermostat, Modulus of rigidity, Young's modulus |
| Abstract: | The study attempts to investigate the mechanical properties of single-walled black phosphorene nanotubes (SW-BPNTs) at atmospheric pressure through molecular dynamics (MD) calculation incorporating with the Nosé-Hoover Langevin (NHL) thermostat. Their dependences on size, chirality and temperature are also addressed. Two typical cross-sectional area definitions, i.e., hollow tube and equivalent solid cylinder, are used in the estimate of the mechanical properties. The predicted results are compared with each other and also with the literature data. The calculation results reveal that the Young’s modulus, shear modulus, specific heat and CTE of both armchair and zigzag SW-BPNTs would increase with the tube length and diameter, and additionally, the Young’s modulus and shear modulus appear to change significantly with chiral angle. It is also found that the Young’s modulus calculated using the hollow tube assumption would increase with the tube diameter while there is an opposite trend for the equivalent solid cylinder assumption. According to the equivalent solid cylinder assumption, the nanoscale SW-BPNTs are not a very stiff material. Moreover, the specific heat and linear coefficient of thermal expansion (CTE) of SW-BPNTs, irrespective of chirality and size, increase with temperature at low temperature and tend to converge to a certain value when temperature is larger than 600 K. Besides, the calculated specific heat of SW-BPNTs closely follows the Debye T 3 law. [ABSTRACT FROM AUTHOR] |
| Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 122328123 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Mechanical property assessment of black phosphorene nanotube using molecular dynamics simulation. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Chen%2C+Wen-Hwa%22">Chen, Wen-Hwa</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yu%2C+Ching-Feng%22">Yu, Ching-Feng</searchLink><relatesTo>1</relatesTo><i> d9733548@oz.nthu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Chen%2C+I-Chu%22">Chen, I-Chu</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Cheng%2C+Hsien-Chie%22">Cheng, Hsien-Chie</searchLink><relatesTo>2</relatesTo><i> hccheng@fcu.edu.tw</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jun2017, Vol. 133, p35-44. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Phosphorene%22">Phosphorene</searchLink><br /><searchLink fieldCode="DE" term="%22Nanotubes%22">Nanotubes</searchLink><br /><searchLink fieldCode="DE" term="%22Thermostat%22">Thermostat</searchLink><br /><searchLink fieldCode="DE" term="%22Modulus+of+rigidity%22">Modulus of rigidity</searchLink><br /><searchLink fieldCode="DE" term="%22Young's+modulus%22">Young's modulus</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The study attempts to investigate the mechanical properties of single-walled black phosphorene nanotubes (SW-BPNTs) at atmospheric pressure through molecular dynamics (MD) calculation incorporating with the Nosé-Hoover Langevin (NHL) thermostat. Their dependences on size, chirality and temperature are also addressed. Two typical cross-sectional area definitions, i.e., hollow tube and equivalent solid cylinder, are used in the estimate of the mechanical properties. The predicted results are compared with each other and also with the literature data. The calculation results reveal that the Young’s modulus, shear modulus, specific heat and CTE of both armchair and zigzag SW-BPNTs would increase with the tube length and diameter, and additionally, the Young’s modulus and shear modulus appear to change significantly with chiral angle. It is also found that the Young’s modulus calculated using the hollow tube assumption would increase with the tube diameter while there is an opposite trend for the equivalent solid cylinder assumption. According to the equivalent solid cylinder assumption, the nanoscale SW-BPNTs are not a very stiff material. Moreover, the specific heat and linear coefficient of thermal expansion (CTE) of SW-BPNTs, irrespective of chirality and size, increase with temperature at low temperature and tend to converge to a certain value when temperature is larger than 600 K. Besides, the calculated specific heat of SW-BPNTs closely follows the Debye T 3 law. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.commatsci.2017.03.008 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 35 Subjects: – SubjectFull: Molecular dynamics Type: general – SubjectFull: Phosphorene Type: general – SubjectFull: Nanotubes Type: general – SubjectFull: Thermostat Type: general – SubjectFull: Modulus of rigidity Type: general – SubjectFull: Young's modulus Type: general Titles: – TitleFull: Mechanical property assessment of black phosphorene nanotube using molecular dynamics simulation. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Chen, Wen-Hwa – PersonEntity: Name: NameFull: Yu, Ching-Feng – PersonEntity: Name: NameFull: Chen, I-Chu – PersonEntity: Name: NameFull: Cheng, Hsien-Chie IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2017 Type: published Y: 2017 Identifiers: – Type: issn-print Value: 09270256 Numbering: – Type: volume Value: 133 Titles: – TitleFull: Computational Materials Science Type: main |
| ResultId | 1 |
