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Т. М. Радченко, В. А. Татаренко
«Статистична термодинаміка і кінетика атомового порядку в леґованій графен. II. Розчин втілення. »
619–650 (2010)

PACS numbers: 61.48.Gh, 61.72.Cc, 64.60.Cn, 64.70.Nd, 68.65.Pq, 81.05.ue, 81.30.Hd

The statistical-thermodynamics and kinetics models of atomic order in interstitial solution based on a two-dimensional gra-phene lattice (C–X) are proposed. Ordered distributions of in-terstitial atoms (X) over the interstices of the honeycomb lattice at the different compositions and temperatures are de-scribed theoretically. The ranges of values of interatomic-interaction parameters, which correspond to the generation of the ordering of a subsystem of interstitial atoms character-ized by a certain superstructure type (С2Х, С4Х, С6Х or С8Х), are obtained. All forecasted interstitial superstructures can be stable at the certain (appropriate) energy-parameters values, even if taking into account the last only for the first three interstitial coordination shells. However, their account taken only for the first shell renders impossibility of the prediction of some superstructures. Contribution of interaction of atoms on different distances, depending on the sign of their ‘mixing’ energy, promotes or tries to prevent an atomic ordering that determines the structure symmetry. The similar and distinctive statistical-thermodynamic and kinetic results for atomic orders of substitutional and interstitial graphene-based structures are presented. Configuration-dependent internal energies of the substitutional and interstitial honeycomb-lattice-based superstructures of the same stoichiometry (1/3) are compared.