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Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems

Massobrio, C.
•
Pasquarello, Alfredo  
2007
Physical Review B

Ab initio molecular dynamics simulations of liquid GeSe2 show that the first sharp diffraction peak in the concentration-concentration structure factor S-CC(k) is due to a sequence of connected fourfold rings. These subunits can be viewed as chains of edge-sharing tetrahedra. Ge atoms at the opposite tails of these chains are mostly miscoordinated and separated from each other by intermediate range distances. This result correlates a specific structural subunit to a subtle intermediate range order property, involving both the structural and chemical composition of the disordered network.

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PhysRevB.75.014206.pdf

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Published version

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openaccess

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148.86 KB

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3a5a1993c02b61d97182430e1e5bdd18

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