Hassan Md Mehidi, Islam Jahirul, Sajal Wahidur Rahman, Noman Md Nazmul Haque, Rahman Md Ashikur
Department of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna 9203, Bangladesh.
Heliyon. 2024 Feb 13;10(4):e25913. doi: 10.1016/j.heliyon.2024.e25913. eCollection 2024 Feb 29.
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 TiC 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 TiC 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 TiC 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.
鉴于对纳米机电系统（NEMS）和能量装置中机械损伤的担忧日益增加，本研究采用原子分子动力学模拟来研究TiC MXene的机械性能，TiC MXene是NEMS和能量技术领域中一种极具前景的材料。采用键序Tersoff势来评估原始TiC和空位诱导TiC在不同生理条件下（包括温度、加载速率和手性）机械性能的差异。沿扶手椅型和锯齿型手性方向测定的竞争弹性模量分别为130.72 GPa和129.12 GPa。然而，发现沿扶手椅型手性方向的拉伸强度为30.52 GPa，比其相反方向高21.4%，而锯齿型手性在失效时承受的应变比扶手椅型手性大13.55%，为0.273。扶手椅型手性具有更高的拉伸强度，而锯齿型手性在失效时承受更大的应变。随着温度升高，力学属性呈下降趋势；然而，在快速加载时趋势是上升的。碳和钛的点空位都会分别降低机械性能，但温度和点空位的共同影响会使性能恶化更严重。碳作为核心组成元素，在TiC MXene的功能中更为重要。因此，碳空位比钛空位具有更高的形成能和更显著的机械性能恶化。这项详尽的研究将极大地有助于基于MXene的纳米机电装置的安全设计，并推动对同层材料的进一步实验研究。
