Multicomposition EPSR: Toward Transferable Potentials To Model Chalcogenide Glass Structures.

Abstract

The structure of xAs40Se60-(1 - x)As40S60 glasses, where x = 1.000, 0.667, 0.500, 0.333, 0.250, and 0.000, is investigated using a combination of neutron and X-ray diffraction coupled with computational modeling using multicomposition empirical potential structure refinement (MC-EPSR). Traditional EPSR (T-EPSR) produces a set of empirical potentials that… (More)
DOI: 10.1021/acs.jpcb.6b08793

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