CASTEP Calculation of Surface Energy of α-Al2O3

Yan Yuan Liang; Da Ming Chen; Jiang Feng Tong

doi:10.4028/www.scientific.net/KEM.512-515.490

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HomeKey Engineering MaterialsKey Engineering Materials Vols. 512-515CASTEP Calculation of Surface Energy of α-Al2O3

CASTEP Calculation of Surface Energy of α-Al₂O₃

Abstract:

First principles calculations were run on bulk and the （110）（001）（012）（113） surfaces of α-Al₂O₃ in order to examine the growth habit of α-Al2O3 crystals.The Materials Studio package was used, specifically the program CASTEP, utilizing Perdew Burke Ernzerh of exchange-correlation pseudo-potentials. The calculation results shows that the ranking of the face energy on different crystal face are E(001)‹ E(113) ‹ E(012) ‹E(110) which is in good agreement with experiment phenomenon observed that the ranking of the growth rates of different crystal faces are V(001) ‹ V(113) ‹ V(012) ‹ V(110).

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Periodical:

Key Engineering Materials (Volumes 512-515)

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490-493

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.512-515.490

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Online since:

June 2012

Authors:

Yan Yuan Liang, Da Ming Chen, Jiang Feng Tong

Keywords:

Alumina, CASTEP, Surface Energy

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