AI 中文总结
本研究开发h-BP的MD势并模拟其力学行为，发现其力学性能具各向异性，温度升高会劣化其力学特性，结构缺陷会降低其拉伸强度，为h-BP在极端环境的应用提供基础。
AI 中文摘要
本研究探究了二维（2D）单层六方磷化硼（h-BP）的热机械特性。h-BP被预测具有适中的带隙、高热稳定性以及优异的载流子迁移率，适用于先进电子、传感和能源应用。研究人员利用密度泛函理论（DFT）计算开发了h-BP的经典分子动力学（MD）势，将推导的参数应用于MD模拟，以评估在300K至900K不同温度下，沿锯齿形和扶手椅形方向受拉伸载荷时的力学行为。结果显示，h-BP的力学性能存在显著各向异性，在所有温度下，锯齿形方向的拉伸强度和弹性模量更高；温度升高会因热软化和原子振动加剧而降低拉伸强度和刚度。研究还考察了结构缺陷的影响，发现Stone-Wales缺陷和空位缺陷会降低h-BP的拉伸强度和断裂应变，其中双原子空位因局部应力集中和过早的裂纹萌生，导致的力学劣化最为显著。这些发现为未来研究极端环境下h-BP的力学稳定性奠定了基础。
英文摘要
This study explores the thermo-mechanical properties of a two-dimensional (2D) monolayer hexagonal boron phosphide (h-BP). h-BP is predicted to possess a moderate band gap, high thermal stability, and excellent carrier mobility, making it suitable for advanced electronic, sensing, and energy applications. A classical molecular dynamics (MD) potential for h-BP was developed using density functional theory (DFT) calculations. The derived parameters were implemented in MD simulations to evaluate mechanical behavior under tensile loading along both zigzag and armchair directions at varying temperatures (300 K to 900 K). The results reveal significant anisotropy in mechanical performance, with higher tensile strength and elastic modulus in the zigzag direction across all temperatures. Increasing temperature reduces both tensile strength and stiffness due to thermal softening and increased atomic vibrations. The influence of structural defects was also investigated, revealing that Stone-Wales and vacancy defects reduce the tensile strength and failure strain of h-BP, with the two-atom vacancy producing the most pronounced mechanical degradation due to localized stress concentration and premature crack initiation. These findings provide a foundation for future research on the mechanical stability of h-BP in extreme environments.
