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Modelling the atomic structure of very high-density amorphous ice
J. K. Christie, M. Guthrie, C. A. Tulk +4
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen…
A new type of charged defect in amorphous chalcogenides
S. I. Simdyankin, T. A. Niehaus, G. Natarajan +2
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously p…
Structural characteristics of positionally-disordered lattices: relation to the first sharp diffraction peak in glasses
J. K. Christie, S. N. Taraskin, S. R. Elliott
Positional disorder has been introduced into the atomic structure of certain crystalline lattices, and the orientationally-averaged structure factor S(k) and pair-correlation funct…