Sakharova Nataliya A, Antunes Jorge M, Pereira André F G, Chaparro Bruno M, Fernandes José V
Centre for Mechanical Engineering, Materials and Processes (CEMMPRE), Department of Mechanical Engineering, University of Coimbra, Rua Luís Reis Santos, Pinhal de Marrocos, 3030-788 Coimbra, Portugal.
Abrantes High School of Technology, Polytechnic Institute of Tomar, Quinta do Contador, Estrada da Serra, 2300-313 Tomar, Portugal.
Nanomaterials (Basel). 2022 Jul 10;12(14):2360. doi: 10.3390/nano12142360.
After a large-scale investigation into carbon nanotubes, significant research efforts have been devoted to discovering and synthesizing other nanotubes formed by chemical elements other than carbon. Among them, non-carbon nanotubes based on compounds of the elements of the 13th group of the periodic table and phosphorus. These inorganic nanotubes have proved to be more suitable candidates than carbon nanotubes for the construction of novel electronic and optical-electronic nano-devices. For this reason, until recently, mainly the structural and electrical properties of phosphide nanotubes were investigated, and studies to understand their mechanical behavior are infrequent. In the present work, the elastic properties of single-walled boron phosphide, aluminum phosphide, gallium phosphide and indium phosphide nanotubes were numerically evaluated using a nanoscale continuum modelling (also called molecular structural mechanics) approach. The force field constants required to assess the input parameters for numerical simulations were calculated for boron phosphide, aluminum phosphide, gallium phosphide and indium phosphide nanostructures using two different methods. The influence of input parameters on the elastic properties evaluated by numerical simulation was studied. A robust methodology to calculate the surface elastic moduli of phosphide nanotubes is proposed.
在对碳纳米管进行大规模研究之后，大量研究工作致力于发现和合成由碳以外的化学元素形成的其他纳米管。其中，基于元素周期表第13族元素与磷的化合物的非碳纳米管。这些无机纳米管已被证明比碳纳米管更适合用于构建新型电子和光电子纳米器件。因此，直到最近，主要研究的是磷化物纳米管的结构和电学性质，而了解其力学行为的研究并不常见。在本工作中，使用纳米尺度连续介质建模（也称为分子结构力学）方法对单壁硼磷化物、铝磷化物、镓磷化物和铟磷化物纳米管的弹性性质进行了数值评估。使用两种不同方法计算了硼磷化物、铝磷化物、镓磷化物和铟磷化物纳米结构数值模拟输入参数所需的力场常数。研究了输入参数对数值模拟评估的弹性性质的影响。提出了一种计算磷化物纳米管表面弹性模量的稳健方法。
