Mechanical properties of TPDH-graphene: atomistic aspect

Abstract

TPDH-graphene is a new type of two-dimensional carbon material predicted by first-principles calculations to have tetragonal (T), pentagonal (P), decagonal (D) and hexagonal (H) carbon ring structures. First-principles calculations show that this special structure gives it excellent mechanical properties and promising applications in nanoelectronics. In this paper, a comprehensive test of its mechanical properties was carried out using the classical molecular dynamics (MD), mainly exploring the effects of factors such as tensile direction and temperature on its mechanical properties, and exploring the effects of introducing rectangular and circular defects on its mechanical properties. The results show that: TPDH-graphene exhibits significant anisotropy in zigzag and armchair directions, and the material exhibits some tensile toughness in armchair direction; the mechanical properties of the material are weakened at higher temperatures; the adding of defects leads to the reduction of the mechanical properties of the material in different directions to different degrees, and the The tensile toughness in the armchair direction is weakened by the addition of defects.