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First-principles analysis of cation segregation at grain boundaries in α-Al2O3

✍ Scribed by S. Fabris; C. Elsässer

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
520 KB
Volume
51
Category
Article
ISSN
1359-6454

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📜 SIMILAR VOLUMES

Substitutional cation impurities in α-Al
Substitutional cation impurities in α-Al2O3: ab-initio case study of segregation to the rhombohedral twin boundary
✍ C. Elsässer; A.G. Marinopoulos 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 148 KB

The energetics of substitutional cation impurities in the bulk volume and at the ⌺7 (1 ¯012) rhombohedral twin boundary in alumina (α-Al 2 O 3 ) were studied by means of ab-initio mixed-basis pseudopotential calculations based on the local density functional theory. For fifteen different substitutio