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Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.ORCID-id: 0000-0003-1785-0864
Visa övriga samt affilieringar
(Engelska)Manuskript (preprint) (Övrigt vetenskapligt)
Abstract [en]

First-principles calculations are employed to investigate the stability and properties of cubic rock-salt like (Cr1−xAlx)2O3 solid solutions, stabilized by metal site vacancies as recently reported experimentally. It is demonstrated that the metal site vacancies can indeed be ordered in a way that gives rise to a favorable coordination of all O atoms in the lattice. B1-like structures with ordered and disordered metal site vacancies are studied for (Cr0.5Al0.5)2O3 and found to a have cubic lattice spacing close to the values reported experimentally, in contrast to fluorite-like and perovskite structures. The obtained B1-like structures are higher in energy than corundum solid solutions for all compositions, but with an energy offset per atom similar to other metastable systems possible to synthesize with physical vapor deposition techniques. The obtained electronic structures show that the B1-like systems are semiconducting although with smaller band gaps than the corundum structure.

Nationell ämneskategori
Naturvetenskap
Identifikatorer
URN: urn:nbn:se:liu:diva-87667OAI: oai:DiVA.org:liu-87667DiVA, id: diva2:592400
Tillgänglig från: 2013-01-21 Skapad: 2013-01-21 Senast uppdaterad: 2016-08-31Bibliografiskt granskad
Ingår i avhandling
1. Growth and Heat Treatment Studies of Al-Cr-O and Al-Cr-O-N Thin Films
Öppna denna publikation i ny flik eller fönster >>Growth and Heat Treatment Studies of Al-Cr-O and Al-Cr-O-N Thin Films
2013 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

Aluminum oxide based thin films are applied on cutting tool inserts as a top layer to protect the underlying nitride or carbide functional layer from the harsh working environment in terms of abrasive and chemical wear under thermal and pressure load. This Thesis explores the synthesis and characterization of the next generations of multifunctional wear-resistant thin film coatings in the form of Al-Cr-O and Al-Cr-O-N compounds. The experiments include the deposition of oxide films by reactive magnetron sputtering and cathodic arc evaporation as well as investigation of structural and mechanical properties in as-deposited and annealed states. Ternary (Al1-xCrx)2+yO3-y films were deposited on Si(001) and WC-Co substrates kept at 400-575 °C from elemental Al and Cr or alloyed Al/Cr cathodes in Ar/O2, O2/N2, and pure O2 atmospheres. Also, quaternary (Al1-xCrx)2+z(O1-yNy)3-z films were deposited at substrate temperature of ~400 °C on WC-Co substrates in O2/N2 atmosphere. X-ray diffraction and analytical electron microscopy combined with ab initio calculations showed the existence of a new face centered cubic (Al,Cr)2O3 phase with 33% vacancies on the metallic Al/Cr sites. Increasing the temperature during annealing of these metastable cubic films resulted in phase transformation to corundum solid solution in the temperature range of 900-1100 °C. The apparent activation energy of this phase transformation process was calculated as 380-480 kJ/mol by using the Johnson-Mehl-Avrami model. The mechanical properties of the cubic and corundum oxide films were measured in terms of nanoindentation hardness and metal cutting performance. The cubic and corundum films showed hardness values of 26-28 GPa and 28-30 GPa, respectively. The oxynitride solid solution films showed to be predominantly cubic Al-Cr-N and cubic-(Al,Cr)2O3 and secondary corundum-(Al,Cr)2O3 with a hardness of ~30 GPa, slightly higher than Al-rich ternary oxides. Metal cutting performance tests showed that the good wear properties are mainly correlated to the oxygen-rich coatings, regardless of the cubic or corundum fractions.

Ort, förlag, år, upplaga, sidor
Linköping: Linköping University Electronic Press, 2013. s. 79
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1497
Nationell ämneskategori
Naturvetenskap
Identifikatorer
urn:nbn:se:liu:diva-87668 (URN)978-91-7519-710-4 (ISBN)
Disputation
2013-02-12, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (Engelska)
Opponent
Handledare
Tillgänglig från: 2013-01-21 Skapad: 2013-01-21 Senast uppdaterad: 2016-08-31Bibliografiskt granskad

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Alling, BjörnKhatibi, AliSimak, SergeyEklund, PerHultman, Lars
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