Simulated Annealing and Structure Solution

Freeman, C. M.; Gorman, A. M.; Newsam, J. M.

doi:10.1016/b978-012164135-1/50006-x

Cited by 9 publications

(2 citation statements)

References 94 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The computational methods employed herein are reviewed in brief below, however more comprehensive descriptions can be found elsewhere. − Interatomic potential-based energy minimization calculations were performed using the general utility lattice program (GULP), , and structural images rendered using VESTA …”

Section: Methodsmentioning

confidence: 99%

“…The computational methods employed herein are reviewed in brief below, however more comprehensive descriptions can be found elsewhere. [22][23][24] Interatomic potential based energy minimisation calculations were performed using the general utility lattice program (GULP), 25,26 and structural images rendered using VESTA. 27 Calculations were based on the Born model for ionic solids where long and short-range pairwise terms are used to describe the Coulombic, and the Pauli's repulsive and van der Waals interactions respectively.…”

Section: Computationalmentioning

confidence: 99%

See 1 more Smart Citation

Mechanism of Carbon Dioxide and Water Incorporation in Ba₂TiO₄: A Joint Computational and Experimental Study

et al. 2018

View full text Add to dashboard Cite

CO 2 incorporation in solids is attracting considerable interest in a range of energy-related areas. Materials degradation through CO 2 incorporation is also a critical problem with some fuel cell materials, particularly for proton conducting ceramic fuel cells. Despite this importance, the fundamental understanding of the mechanism of CO 2 incorporation is lacking. Furthermore, the growing use of lower temperature sol gel routes for the design and synthesis of new functional materials may be unwittingly introducing significant residual carbonate and hydroxyl ions into the material, and so studies such as the one reported here investigating the incorporation of carbonate and hydroxyl ions are important, to help explain how this may affect the structure and properties. This study on Ba 2 TiO 4 suggests highly unfavourable intrinsic defect formation energies, but comparatively low H 2 O and CO 2 incorporation energies in accord with experimental findings. Carbonate defects are likely to form in both pristine and undoped Ba 2 TiO 4 systems, whereas those based on H 2 O will only form in systems containing other supporting defects, such as oxygen interstitials or vacancies. However, both hydroxyl and carbonate defects will trap oxide ion defects induced through doping, and the results from both experimental and modelling studies suggest that it is primarily the presence of carbonate that is responsible for stabilising the high temperature a 0-phase at lower temperatures.

show abstract