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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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DOI

10.1006/jesp.1999.1416

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1432-2234

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A theoretical study of possible point defects inco

Authors: C Århammar F Silvearv A Bergman S Norgren H Pedersen R Ahuja
Publish Date: 2013/12/27
Volume: 133, Issue: 2, Pages: 1433-
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Abstract

The energetics and electronic structure of carbon chlorine hydrogen and sulfur in αAl2O3 was investigated by first principles and thermodynamical calculations These species are present in the gas phase during the synthesis of αAl2O3 by chemical vapor deposition CVD but little is known of their solubility in this compound The heat of formation from standard reference states of the elements varying the chemical potential of each element was calculated An attempt to model the actual conditions in the CVD process was made using the species and solid compounds present in a common CVD process as reference states Our calculations suggest that sulfur from the catalyzing agent H2S will not solve in αAl2O3 during deposition by CVD It is found that the neutral chlorine and hydrogen interstitial defects display the lowest heat of formation 281 and 280 kJ/mol respectively at the modeled CVD conditions This energy is too high in order for neutral defects to form during CVD of αAl2O3 at any significant amounts The charged defects and their compensation were studied Carbon substituting oxygen is found to be energetically favored under the modeled CVD conditions considering carbon dioxide as competing species to solid solubility in αAl2O3 at an energy of −128 kJ/mol However care needs to be taken when choosing the possible competing carboncontaining phases Compensation of carbon substituting for oxygen by oxygen vacancies takes place at 110 kJ/mol from standard reference states graphite fccAl and O2 The carbon solubility in Al2O3 is difficult to measure with standard analysis techniques such as Xray diffraction and energy dispersive Xray spectroscopy but several stable compounds in the Al–C–O are available in the literatureWe would like to acknowledge the Swedish Research Council VR for financial supports Resources of the Swedish National Infrastructure for Computing SNIC National Supercomputer Center NSC and the Uppsala Multidisciplinary Center for Advanced Computational Science UPPMAX are also gratefully acknowledged

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