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The calculated defect structure of bulk and {001} surface cation dopants in MgO (1982)

Colbourn, E. A. ; Mackrodt, W. C.

Springer

Journal of materials science 17 (1982), S. 3021-3038

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ISSN: 1573-4803

Source: Springer Online Journal Archives 1860-2000

Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics

Notes: Abstract Lattice defect calculations are presented for the cation doping of the bulk and {001} surface of MgO by Li+, Na+, Be2+, Ca2+, Fe2+, Al3+, Sc3+, Fe3+, Ti4+ and Si4+. Interionic potentials are derived from electron-gas calculations while the lattice relaxation methods are essentially those introduced by Lidiard and Norgett. An emphasis is placed on the differences between the bulk and surface, and, where possible, a comparison is made with the available experimental data.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00644684

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