氢同位素溅射石墨的分子动力学模拟
Molecular Dynamics Simulation of the Hydrogen Isotope Sputtering of Graphite
摘要：
我们使用了一个分子动力学模拟与修改后的Brenner反应经验键级势，调查石墨表面的侵蚀，由于氢，氘，氚原子的入射。入射粒子在石墨表面上产生压力，然后石墨烯层之间的化学键产生热量以侵蚀石墨表面。我们通过计算伪径向分布函数来评估表面破坏的速度。入射氢同位素引起的表面破坏速度比氢原子引起的表面破坏速度快。表面破坏呈指数增长，其衰减时间常数是入射能量的幂函数。我们测量了侵蚀产额，这表明石墨侵蚀的稳定状态。稳态下的侵蚀产额通量随入射能量的增加而线性增加。侵蚀产额通量几乎与入射粒子的类型无关，氢同位素的侵蚀产额开始时间小于氢原子。
英文摘要：
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles cause pressure on the graphite surface, and the chemical bond between graphene layers then generates heat to erode the graphite surface. We evaluated the speed of surface destruction by calculating the pseudo-radial distribution function. The speed of surface destruction due to incident hydrogen isotopes was higher than that due to hydrogen atoms. The surface destruction increased exponentially and its decay time constant was a power function of the incident energy. We measured the erosion yield, which indicated a steady state for the graphite erosion. The erosion yield flux in the steady state increased linearly with the incident energy. The erosion yield flux was almost independent of the type of incident particle, and the erosion yield start time was smaller for hydrogen isotopes than for hydrogen atoms.
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