Hydrogen isotope sputtering of graphite by molecular dynamics simulation
Hydrogen isotope sputtering of graphite by molecular dynamics simulation
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DOI：
10.1016/j.tsf.2007.11.091
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发表时间：
2008-08-01
期刊：
影响因子：
2.1
通讯作者：
Nakamura, Hiroaki
中科院分区：
文献类型：
--
作者：
Ito, Atsushi;Nakamura, Hiroaki
我们使用带有修正的布伦纳反应经验键序势的分子动力学模拟来研究由于氢、氘和氚原子的出现而导致的石墨表面的侵蚀。入射粒子对石墨表面造成压力，石墨烯层之间的化学键随后产生热量来侵蚀石墨表面。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高于氢原子引起的表面破坏速度。表面破坏呈指数增加，其衰减时间常数是入射能量的幂函数。我们测量了侵蚀率，这表明石墨侵蚀处于稳定状态。稳态下的侵蚀产量通量随入射能量线性增加。侵蚀产量通量几乎与入射粒子的类型无关，并且氢同位素的侵蚀产量开始时间比氢原子更短。 (C) 2007 Elsevier B.V. 保留所有权利。
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. (C) 2007 Elsevier B.V. All rights reserved.