Ab initio molecular dynamics simulation of laser melting of silicon
Phys. Rev. Lett. , Volume 77 p. 3149- 3152
The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting transition to a metallic state. In contrast to ordinary liquid silicon, the new liquid is characterized by a high coordination number and a strong reduction of covalent bonding effects.
|Phys. Rev. Lett.|
Silvestrelli, P. L, Alavi, A, Parrinello, M, & Frenkel, D. (1996). Ab initio molecular dynamics simulation of laser melting of silicon. Phys.Rev.Lett., 77, 3149–3152.