CLASSICAL AND QUANTUM SIMULATION OF THE SURFACE-PROPERTIES OF ALPHA-AL2O3

被引：45
|
作者：
MACKRODT, WC
机构：
来源：
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 1992年 / 341卷 / 1661期
关键词：
D O I：
10.1098/rsta.1992.0103
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Classical simulations are described of the fully relaxed surface lattice structures of the five lowest-index planes of alpha-Al2O3 and the resulting crystal morphology. The surface coverage by yttrium and magnesium as a function of temperature is evaluated on the basis of a non-Arrhenius isotherm and calculated heats of surface segregation. The calculated morphology, surface coverages and heats of segregation are compared with experiment. A quantum simulation of a relaxed {0001} surface is presented and the surface structure and energy compared with the classical results. Estimates are made of the adsorption energy of HF at the {0001} surface.
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页码：301 / 312
页数：12
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