Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading
2D Titanium carbide MXenes with a structural formula recognized as Ti<sub>n+1</sub>C<sub>n</sub> have attracted attention from both the academic and industry fields due to their intriguing mechanical properties and appealing potential in a variety of areas such as nano-electr...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/14/2456 |
| _version_ | 1797433257855287296 |
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| author | Kang Xia Haifei Zhan Xinjie Zhang Zhiyong Li |
| author_facet | Kang Xia Haifei Zhan Xinjie Zhang Zhiyong Li |
| author_sort | Kang Xia |
| collection | DOAJ |
| description | 2D Titanium carbide MXenes with a structural formula recognized as Ti<sub>n+1</sub>C<sub>n</sub> have attracted attention from both the academic and industry fields due to their intriguing mechanical properties and appealing potential in a variety of areas such as nano-electronic circuits/devices, bio sensors, energy storage and reinforcing material for composites. Based on mutli-body comb3 (third-generation Charge-Optimized Many-Body) potential, this work investigated the impact resistance of monolayer Ti<sub>n+1</sub>C<sub>n</sub> nanosheets (namely, Ti<sub>2</sub>C Ti<sub>3</sub>C<sub>2</sub> and Ti<sub>4</sub>C<sub>3</sub>) under hypervelocity up to 7 km/s. The deformation behavior and the impact resist mechanisms of Ti<sub>n+1</sub>C<sub>n</sub> nanosheets were assessed. Penetration energy is found to positively correlate with the number of titanium atom layer (<i>n</i>). However, in tracking atomic Von Mises stress distribution, Ti<sub>2</sub>C exhibits the most significant elastic wave propagation velocity among the examined nanosheets, suggesting the highest energy delocalization rate and stronger energy dissipation via deformation prior to bond break. Consistently, Ti<sub>2</sub>C presents superior specific penetration energy due its Young’s-modulus-to-density ratio, followed by Ti<sub>3</sub>C<sub>2</sub> and Ti<sub>4</sub>C<sub>3</sub>, suggesting an inverse correlation between the titanium atom layer number and specific penetration energy. This study provides a fundamental understanding of the deformation and penetration mechanisms of titanium carbide MXene nanosheets under impact, which could be beneficial to facilitating their emerging impact protection applications. |
| first_indexed | 2024-03-09T10:14:27Z |
| format | Article |
| id | doaj.art-772b4926cbe54c17ad21458a6b83e83d |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T10:14:27Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-772b4926cbe54c17ad21458a6b83e83d2023-12-01T22:31:22ZengMDPI AGNanomaterials2079-49912022-07-011214245610.3390/nano12142456Atomistic Investigation of the Titanium Carbide MXenes under Impact LoadingKang Xia0Haifei Zhan1Xinjie Zhang2Zhiyong Li3College of Mechanical & Electrical Engineering, HoHai University, Nanjing 210098, ChinaSchool of Mechanical, Medical and Process Engineering, Queensland University of Technology (QUT), Brisbane, QLD 4001, AustraliaCollege of Mechanical & Electrical Engineering, HoHai University, Nanjing 210098, ChinaSchool of Mechanical, Medical and Process Engineering, Queensland University of Technology (QUT), Brisbane, QLD 4001, Australia2D Titanium carbide MXenes with a structural formula recognized as Ti<sub>n+1</sub>C<sub>n</sub> have attracted attention from both the academic and industry fields due to their intriguing mechanical properties and appealing potential in a variety of areas such as nano-electronic circuits/devices, bio sensors, energy storage and reinforcing material for composites. Based on mutli-body comb3 (third-generation Charge-Optimized Many-Body) potential, this work investigated the impact resistance of monolayer Ti<sub>n+1</sub>C<sub>n</sub> nanosheets (namely, Ti<sub>2</sub>C Ti<sub>3</sub>C<sub>2</sub> and Ti<sub>4</sub>C<sub>3</sub>) under hypervelocity up to 7 km/s. The deformation behavior and the impact resist mechanisms of Ti<sub>n+1</sub>C<sub>n</sub> nanosheets were assessed. Penetration energy is found to positively correlate with the number of titanium atom layer (<i>n</i>). However, in tracking atomic Von Mises stress distribution, Ti<sub>2</sub>C exhibits the most significant elastic wave propagation velocity among the examined nanosheets, suggesting the highest energy delocalization rate and stronger energy dissipation via deformation prior to bond break. Consistently, Ti<sub>2</sub>C presents superior specific penetration energy due its Young’s-modulus-to-density ratio, followed by Ti<sub>3</sub>C<sub>2</sub> and Ti<sub>4</sub>C<sub>3</sub>, suggesting an inverse correlation between the titanium atom layer number and specific penetration energy. This study provides a fundamental understanding of the deformation and penetration mechanisms of titanium carbide MXene nanosheets under impact, which could be beneficial to facilitating their emerging impact protection applications.https://www.mdpi.com/2079-4991/12/14/2456titanium carbide MXenehypervelocity impactmolecular dynamics simulation |
| spellingShingle | Kang Xia Haifei Zhan Xinjie Zhang Zhiyong Li Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading Nanomaterials titanium carbide MXene hypervelocity impact molecular dynamics simulation |
| title | Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading |
| title_full | Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading |
| title_fullStr | Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading |
| title_full_unstemmed | Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading |
| title_short | Atomistic Investigation of the Titanium Carbide MXenes under Impact Loading |
| title_sort | atomistic investigation of the titanium carbide mxenes under impact loading |
| topic | titanium carbide MXene hypervelocity impact molecular dynamics simulation |
| url | https://www.mdpi.com/2079-4991/12/14/2456 |
| work_keys_str_mv | AT kangxia atomisticinvestigationofthetitaniumcarbidemxenesunderimpactloading AT haifeizhan atomisticinvestigationofthetitaniumcarbidemxenesunderimpactloading AT xinjiezhang atomisticinvestigationofthetitaniumcarbidemxenesunderimpactloading AT zhiyongli atomisticinvestigationofthetitaniumcarbidemxenesunderimpactloading |