Sébastien Blaineau et al 2007 J. Phys.: Condens. Matter 19 455207 doi:10.1088/0953-8984/19/45/455207
Sébastien Blaineau, Sébastien Le Roux and Philippe Jund
Show affiliationsUsing 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, α-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.
64.70.P- Glass transitions of specific systems
61.43.Bn Structural modeling: serial-addition models, computer simulation
Issue 45 (14 November 2007)
Received 21 August 2007
Published 24 October 2007
Sébastien Blaineau et al 2007 J. Phys.: Condens. Matter 19 455207
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