氧官能化诱导的最薄二维Ti2C MXene拉伸性能的交叉
Oxygen Functionalization-induced Crossover in the Tensile Properties of thinnest 2D Ti2C MXene
摘要：
过渡金属碳化物/氮化物（MXenes）是一种新开发的二维（2D）材料，具有技术上坚固的性能，可以通过平面表面功能化进行微调。在本文中，氧（O-）官能化对最薄的2D Ti 2C MXene的拉伸机械特性的关键作用通过基于第一性原理的ReaxFF力场的分子动力学（MD）模拟来探索。结果表明，Ti_2C板材具有独特的拉伸力学行为，并随O-官能化含量和拉伸方向的不同而显著变化。在两个加载方向上，杨氏模量、破坏强度和破坏应变存在明显的交叉。有趣的是，在扶手椅定向载荷下，在Ti_2C区发生1 T到1 T '相的结构转变，这在许多过渡金属二硫属化物中已经观察到。然而，在Z字形方向的应变，两个不同的结构转变发生在原始的和完全O-官能化的Ti 2C片，分别。当载荷被移除时，这三种结构转变是可逆的，并且通过键构型的分析来严格理解它们。该研究为功能化MXene的力学行为和结构转变提供了重要的见解。
英文摘要：
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen (O-) functionalization on the tensile mechanical characteristics of thinnest 2D Ti2C MXene is explored by molecular dynamic (MD) simulation with first-principle based ReaxFF forcefield. It is demonstrated that Ti2C sheet shows unique tensile mechanical behaviors that pronouncedly vary with the content of O-functionalization and stretching direction. Upon both loading directions, there is an apparent crossover in the Young's modulus, failure strength and failure strain. Intriguingly, under armchair directional load, a structural transition of 1T to 1T' phase occurs in the Ti2C region, which has been observed in many transition metal dichalcogenides. Upon zigzag directional straining, however, two distinct structural transformations take place in pristine and fully O-functionalized Ti2C sheets, respectively. As the load is removed, those three structural transformations are reversible, and they are critically understood by analysis of the bond configurations. The study provides important insights into mechanical behaviors and structural transformations of functionalized MXenes.
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