Ab initio molecular dynamics study of GeS2: from the crystal to the glass

作者：Blaineau Sebastien^*; Le Roux Sebastien; Jund Philippe

来源：Journal of Physics: Condensed Matter , 2007, 19(45): 455207.

DOI：10.1088/0953-8984/19/45/455207

Using density-functional molecular dynamics simulations we analysed the different steps that permit us to create a glass starting from a crystal in the case of GeS2. Thus we studied, mainly from a structural point of view, alpha-GeS2 crystals, GeS2 liquid at 2000 K and the evolution of the system during the quench. We found that in the liquid a first sharp diffraction peak exists even though the atoms are in a diffusive state. During the quench we evaluated the lifetime of the different interatomic bonds and we showed that the 'wrong' bonds present in the liquid can be destroyed and re-created several times during the length of the quench. Thus the ultra-fast cooling rates used in simulations cannot solely be held responsible for the structural differences that may be found between experimental and simulated glasses.

• 出版日期2007-11-14