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Mechanism for the kappa-Al2O3 to the alpha-Al2O3 transition and the stability of kappa-Al2O3 under volume expansion
2000 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 61, no 5, 3131-3134 p.Article in journal (Refereed) Published
Abstract [en]

The kappa-Al2O3 metastable phase is an important material for producing cutting tools. However, at temperatures above 1000 K the kappa phase transforms into the stable modification alpha-Al2O3. We have investigated mechanisms for this transformation by means of molecular dynamic simulations using pair potentials. We have found that for the temperature range above 1000 K the mean square displacement of the atoms at the free surface changes its behavior drastically. Since, as was calculated, all other possible driving mechanisms of the phase transition such as pressure and/or temperature without a free surface are not sufficient to cause the transition, the free surface is the major factor initiating the unwanted transition. To hinder the transition one has to slow down the diffusion at the free surface. As an alternative to chemical vapor deposition of thin films of kappa-Al2O3 phase at surfaces of cutting tools, it is found that it is thermodynamically possible to obtain kappa-Al2O3 in a stable phase at a volume expansion of the alpha-Al2O3 phase at a negative pressure of about - 40 kbar.

Place, publisher, year, edition, pages
2000. Vol. 61, no 5, 3131-3134 p.
Keyword [en]
molecular-dynamics simulation, system cao-mgo-al2o3-sio2, cvd kappa-al2o3, gamma-alumina, bulk moduli, transformation, surfaces, crystals, silica, model
Identifiers
URN: urn:nbn:se:kth:diva-19542ISI: 000085332800002OAI: oai:DiVA.org:kth-19542DiVA: diva2:338234
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Belonoshko, Anatoly B.

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