Borysiuk Vadym, Lyashenko Iakov A, Popov Valentin L
Department of System Dynamics and Friction Physics, Institute of Mechanics, Technische Universität Berlin, 10623 Berlin, Germany.
Department of Computerized Control Systems, Faculty of Electronics and Information Technology, Sumy State University, 40007 Sumy, Ukraine.
Molecules. 2024 Oct 1;29(19):4668. doi: 10.3390/molecules29194668.
We report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was reported that within molecular dynamics simulations, TiC MXene nanoribbons demonstrated higher resistance to bending deformation than thinner TiC MXene and other two-dimensional materials, such as graphene and molybdenum disulfide. Here, we apply a similar method to that used in a previous study to investigate the behavior of MoTiC nanoribbon under bending deformation, in comparison to the TiC sample that has a similar structure. Our calculations show that MoTiC is characterized by higher bending rigidity at DTi2Mo2C3≈92.15 eV than monometallic TiC nanoribbon at DTi4C3≈72.01 eV, which has a similar thickness. Moreover, approximately the same magnitude of critical central deflection of the nanoribbon before fracture was observed for both MoTiC and TiC samples, wc≈1.7 nm, while MoTiC MXene is characterized by almost two times higher critical value of related external force.
我们通过经典分子动力学方法报告了二维纳米带弯曲变形的计算研究。二维双过渡金属碳化物与单金属碳化物一起，属于新型纳米材料家族，即所谓的MXenes。最近有报道称，在分子动力学模拟中，TiC MXene纳米带比更薄的TiC MXene以及其他二维材料（如石墨烯和二硫化钼）表现出更高的抗弯曲变形能力。在这里，我们采用与先前研究类似的方法，研究MoTiC纳米带在弯曲变形下的行为，并与具有相似结构的TiC样品进行比较。我们的计算表明，与具有相似厚度的单金属TiC纳米带（DTi4C3≈72.01 eV）相比，MoTiC在DTi2Mo2C3≈92.15 eV时具有更高的弯曲刚度。此外，MoTiC和TiC样品在断裂前纳米带的临界中心挠度大小近似相同，wc≈1.7 nm，而MoTiC MXene的相关外力临界值几乎高出两倍。
