Modelling of Intrinsic Defects in CaYAl₃O₇

• Authors: G. da C. Bispo , R. Jackson , M. Valerio
• Languages of publication: EN

Abstracts

EN

CaYAl₃O₇ presents a challenge for computer modelling techniques because of its site-occupancy disorder related to the Ca/Y shared site. Supercells were built to reproduce experimental results which have the best agreement and lowest lattice energy. The potential parameters were obtained by empirical fitting, and reproduced the structure to within 1.09%. Results obtained by supercell and the Mott-Littleton methods were compared. Both methods predict oxygen Frenkel defects are likely to be formed.

Keywords

EN

61.43.Bn; 61.72.-y; 34.20.Cf

Discipline

• 61.43.Bn: Structural modeling: serial-addition models, computer simulation
• 34.20.Cf: Interatomic potentials and forces
• 61.72.-y: Defects and impurities in crystals; microstructure(for radiation induced defects, see 61.80.-x; for defects in surfaces, interfaces, and thin films, see 68.35.Dv and 68.55.Ln; see also 85.40.Ry Impurity doping, diffusion, and ion implantation technology; for effects of crystal defects and doping on superconducting transition temperature, see 74.62.Dh)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 4
• Pages: 781-784

Dates

published

2018-04

Contributors

author

G. da C. Bispo

• Physics Department, Federal University of Sergipe, 49,100-000 Săo Cristovăo, SE, Brazil

author

R. Jackson

• School of Chemical and Physical Sciences, Keele University, Keele, ST5 5BG, Staffordshire, United Kingdom

author

M. Valerio

• Physics Department, Federal University of Sergipe, 49,100-000 Săo Cristovăo, SE, Brazil

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Identifiers

DOI

10.12693/APhysPolA.131.781