Algorithm for Generating Derivative Structures

By Gus L. W. Hart, R. Forcade. 2008

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The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials. (2016, background): “In short, there are two conditions for the formation of O–O bonds after high delithiation: (1) Neighboring oxidized Li-O-Li states (unhybridized O 2p orbitals) that are (2) bonded in such a way that oxygen displacement can lead to the σ-hybridization of the Li-O-Li states without a substantial loss ”
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals (2016, methodology): “Hart GLW, Nelson LJ, Forcade RW (2012) Generating derivative structures at a fixed concentration.”
Efficient stochastic generation of special quasirandom structures (2013, methodology): “This is the only known method that is guaranteed to find optimal SQS, but it is only computationally tractable for small unit cells (currently up to about 25 atoms, even with the most efficient structure enumeration algorithms [9]).”
High resolution energy dispersive spectroscopy mapping of planar defects in L12-containing Co-base superalloys (2015, methodology): “alloys differs from the previous mode in that SISF formation is prevelant via the dislocation reaction in the γ matrix according to Equation 1 [14].”