Interionic potentials in ionic solids

Catlow, C. R. A.; Dixon, M.; Mackrodt, W. C.

doi:10.1007/bfb0017937

Cited by 55 publications

(39 citation statements)

References 37 publications

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“…The analysis of the effective charges shows that creation of both types of vacancies, V, and V,, does not result in essential charge density redistribution around them. Moreover, the effective charge of the cation and anion in the saddle-point configiiration is practically the same as in the regular lattice site which justifies the use of atorn-atom potentials in the vacancy hop simulations [49].…”

Section: Resultsmentioning

confidence: 98%

Quantum chemical calculations of the electron center diffusion in MgO crystals

Попов

Kotomin

Kuklja

1996

Physica Status Solidi (b)

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Large-scale qiianturn chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F+ and F centers in MgO crystals have been done. The atomic configurat,ions for 224-site cluster and charge density distribution are analyzed for the equilibrium arid saddle-point configurations during the defect hops. The relcvant activation energy for diffusion increases monotonically in the series V , + F+ + F center.

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Section: Resultsmentioning

confidence: 98%

Quantum chemical calculations of the electron center diffusion in MgO crystals

Попов

Kotomin

Kuklja

1996

Physica Status Solidi (b)

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“…Buckingham-type potentials were used for MgO (Catlow et al [27]), TiO 2 (Bandura et al [28]), and CeO 2 (Minervini et al [29]). …”

Section: Kriging Methods For Oxide Interfaces [16]mentioning

confidence: 99%

Atomic-Scale Nanostructures by Advanced Electron Microscopy and Informatics

et al. 2018

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Interfaces dramatically affect the properties of materials because their atomic configurations often differ from the bulk material. A determination of the atomic structure of the interface is, therefore, one of the most significant tasks in materials research. Electron microscopy and theoretical calculations have been effectively used to accomplish this important task. In addition, an informatics approach has recently been combined with theoretical calculations to efficiently determine the atomic structures of interfaces. This chapter introduces the determination of interface structures using an informatics approach (Bayesian optimization and virtual screening) along with advanced electron microscopy. In the informatics approach, calculation acceleration on the order of 10 6 can be achieved. Determination of the interface structure with resolution better than ∼45 pm is now possible using advanced electron microscopy. In this way, nanostructures at grain boundaries and heterointerfaces can be qualified. We will introduce these state of the art methods to investigate nanostructures.

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“…The ions interact with each other through empirical two and three body potentials, namely the Coulomb interaction between the ions with full ionic charges, a Buckingham potential representing short-range repulsion and van der Waals attraction, and a shell-model (cf. Catlow et al 1982) description of polarisabiDy for the oxygen ions. Covalent bonding is specified by bond-bending terms about the oxygencation-oxygen bond angles at the tetrahedral sites.…”

Section: The Computer Simulationmentioning

confidence: 99%

Computer modelling of Al/Si ordering in sillimanite

et al. 1990

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Abstract.Computer simulation is used to investigate the effect of A1/Si disordering over the tetrahedral sites on the lattice energy and the lattice constants of the mineral sillimanite A12SiO 5 . A methodology for an atomistic assessment of the energy of the reaction 2(Si-O-A1)-(Si-O -Si) + (A1 -O -A1) and its various contributions is established. This ordering energy is 0.97 eV for nearest neighbour sites in the ab-plane and 0.56 eV for those separated in the c-direction. The large difference is due to a greater constraint on the atomic relaxation in the a b-plane and shows the structural dependence of the ordering energy. Its magnitude appears to be determined by a complicated balance between Coulomb and short-range repulsive energy involving strain over many bonds, both in the ordered and disordered structures. There is also a significant interaction between second neighbour sites whereas the contribution of more distant neighbours is negligible. The lattice energies of most of the 154 configurations studied show a linear behaviour as a function of short-range order, specified by the number of A1-A1 pairs. The ordering temperature T~, estimated on the basis of a statistical mechanical model of disordering, and the calculated ordering energies are in semi-quantitative agreement with experimental values.

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Interionic potentials in ionic solids

Cited by 55 publications

References 37 publications

Quantum chemical calculations of the electron center diffusion in MgO crystals

Quantum chemical calculations of the electron center diffusion in MgO crystals

Atomic-Scale Nanostructures by Advanced Electron Microscopy and Informatics

Computer modelling of Al/Si ordering in sillimanite

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