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Theoretical approach to the laser-induced melting of graphite under different pressure conditions

机译：不同压力条件下激光诱导石墨熔化的理论方法

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摘要

We present a theoretical study of the laser-induced femtosecond melting of (1) graphite under high external pressure and (2) ultrathin graphite films under normal conditions. Our approach consists of molecular dynamic simulations performed on the basis of a time-dependent, many-body potential energy surface derived from a tight-binding Hamiltonian. Our results show that the laser-induced melting process occurs in two steps: (ⅰ) destruction of the graphite sheets via bond breaking, and (ⅱ) merging of the melted layers. The separation of the two steps is more evident for graphite under pressure (10 GPa), but is also present in graphite films at normal pressure. The melting product is a low-density carbon phase, which remains stable under high pressure, but is unstable with an ultrashort life-time under normal pressure.
机译：我们目前对（1）高外部压力下的石墨和（2）在正常条件下的超薄石墨膜进行激光飞秒熔化的理论研究。我们的方法由基于紧密结合的哈密顿量得出的时变多体势能面的分子动力学模拟组成。我们的结果表明，激光诱导的熔化过程分为两个步骤：（ⅰ）通过键断裂破坏石墨片，以及（ⅱ）熔化层的合并。对于石墨在压力（10 GPa）下，两步的分离更为明显，但在常压下的石墨膜中也存在。熔融产物是低密度碳相，在高压下保持稳定，但在常压下具有极短的使用寿命，因此不稳定。

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