Abstract In this work, the kinetics of destruction of boron carbide subjected to mechanical loads was studied based on molecular dynamics method using the reactive force field approach to describe the inter-atomic interactions. In simulations, kinetics of bonds for the configurations (B12)(CCC) and (B11Cp)(CBC) and the behavior of stress tensor and temperature were monitored. The results of simulations indicate that the structural collapse in boron carbide under uniaxial loads is associated in first place with breaking the intra-icosahedral bonds, while the inter-icosahedral bonds are affected with some delay and much less. In a number of runs, the irreversibility of structural changes occurring at structural breakdown is demonstrated.

中文翻译：

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强载荷下碳化硼结构断裂时键的动力学：分子动力学研究

摘要 本文基于分子动力学方法，利用反应力场方法描述了原子间相互作用，研究了机械载荷作用下碳化硼的破坏动力学。在模拟中，监测了构型 (B12)(CCC) 和 (B11Cp)(CBC) 的键动力学以及应力张量和温度的行为。模拟结果表明，碳化硼在单轴载荷下的结构坍塌首先与二十面体内键的断裂有关，而二十面体间键则受到一些延迟的影响，而且要小得多。在多次运行中，证明了结构破坏时发生的结构变化的不可逆性。