Ab initio molecular dynamics simulation of laser melting of graphite

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Abstract
The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of graphite. We find that a sufficiently high concentration of excited electrons dramatically weakens the covalent bond. As a result the system undergoes an ultrafast melting transition to a metallic state. This process appears to be similar to, although considerably faster than, laser melting of silicon. The properties of the laser-induced liquid phase of carbon are found to depend crucially on the level of electronic excitation. All these features are in qualitative agreement with the experimental behavior.