Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality
In context with growing concerns regarding mechanical damage in nanoelectromechanical systems (NEMS) and energy devices, this study implemented atomistic molecular dynamics simulation to examine the mechanical performance of Ti2C MXene, a high prospectus material in the field of NEMS and energy tech...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024019443 |
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| author | Md. Mehidi Hassan Jahirul Islam Wahidur Rahman Sajal Md. Nazmul Haque Noman Md. Ashikur Rahman |
| author_facet | Md. Mehidi Hassan Jahirul Islam Wahidur Rahman Sajal Md. Nazmul Haque Noman Md. Ashikur Rahman |
| author_sort | Md. Mehidi Hassan |
| collection | DOAJ |
| description | In context with growing concerns regarding mechanical damage in nanoelectromechanical systems (NEMS) and energy devices, this study implemented atomistic molecular dynamics simulation to examine the mechanical performance of Ti2C MXene, a high prospectus material in the field of NEMS and energy technologies. Bond-order Tersoff potential was employed to assess the distinction in the mechanical performance of pristine and vacancy-induced Ti2C depending on different physiological conditions, including temperature, loading rate, and chirality. A competitive elastic modulus of 130.72 GPa and 129.12 GPa has been determined along the armchair and zigzag chirality. However, tensile strength along armchair chirality was found to be 30.52 GPa, 21.4% greater than its contrary direction, whereas zigzag chirality withstands 13.55% greater strain at failure than the armchair chirality, measuring 0.273. Superior tensile strength is observed in armchair chirality, whereas zigzag chirality withstands more significant strain at failure. Mechanical attributes show declining trends as the temperature rises; however, the trend is upward while loading happens rapidly. Both carbon and titanium point vacancies degrade mechanical characteristics individually, but the conjugal influence of temperature and point vacancy makes the deterioration more severe. Carbon, the central constituent element, was found to be more significant in the functionality of Ti2C MXene. Therefore, carbon vacancy shows higher formation energy and more significant deterioration in mechanical performance than titanium vacancy. This exhaustive investigation will significantly aid in the safe design of MXene-based nanoelectromechanical devices and catalyze further experimental research on the same layered materials. |
| first_indexed | 2024-03-08T00:09:24Z |
| format | Article |
| id | doaj.art-ad24aa95ddbb40daa3cf885d5af01489 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-25T01:21:40Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-ad24aa95ddbb40daa3cf885d5af014892024-03-09T09:26:32ZengElsevierHeliyon2405-84402024-02-01104e25913Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chiralityMd. Mehidi Hassan0Jahirul Islam1Wahidur Rahman Sajal2Md. Nazmul Haque Noman3Md. Ashikur Rahman4Department of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, BangladeshCorresponding author.; Department of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, BangladeshIn context with growing concerns regarding mechanical damage in nanoelectromechanical systems (NEMS) and energy devices, this study implemented atomistic molecular dynamics simulation to examine the mechanical performance of Ti2C MXene, a high prospectus material in the field of NEMS and energy technologies. Bond-order Tersoff potential was employed to assess the distinction in the mechanical performance of pristine and vacancy-induced Ti2C depending on different physiological conditions, including temperature, loading rate, and chirality. A competitive elastic modulus of 130.72 GPa and 129.12 GPa has been determined along the armchair and zigzag chirality. However, tensile strength along armchair chirality was found to be 30.52 GPa, 21.4% greater than its contrary direction, whereas zigzag chirality withstands 13.55% greater strain at failure than the armchair chirality, measuring 0.273. Superior tensile strength is observed in armchair chirality, whereas zigzag chirality withstands more significant strain at failure. Mechanical attributes show declining trends as the temperature rises; however, the trend is upward while loading happens rapidly. Both carbon and titanium point vacancies degrade mechanical characteristics individually, but the conjugal influence of temperature and point vacancy makes the deterioration more severe. Carbon, the central constituent element, was found to be more significant in the functionality of Ti2C MXene. Therefore, carbon vacancy shows higher formation energy and more significant deterioration in mechanical performance than titanium vacancy. This exhaustive investigation will significantly aid in the safe design of MXene-based nanoelectromechanical devices and catalyze further experimental research on the same layered materials.http://www.sciencedirect.com/science/article/pii/S2405844024019443MXeneMolecular dynamicsMechanical propertiesTemperature effectVacancy effect |
| spellingShingle | Md. Mehidi Hassan Jahirul Islam Wahidur Rahman Sajal Md. Nazmul Haque Noman Md. Ashikur Rahman Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality Heliyon MXene Molecular dynamics Mechanical properties Temperature effect Vacancy effect |
| title | Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality |
| title_full | Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality |
| title_fullStr | Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality |
| title_full_unstemmed | Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality |
| title_short | Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality |
| title_sort | atomistic simulation of the mechanical behaviors of the pristine and vacancy induced ti2c mxene effect of temperature strain rate and chirality |
| topic | MXene Molecular dynamics Mechanical properties Temperature effect Vacancy effect |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024019443 |
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