First-principles simulation of high-pressure polymorphs in MgAl2O4
Author:
Publisher
Springer Science and Business Media LLC
Subject
Geochemistry and Petrology,General Materials Science
Link
http://link.springer.com/content/pdf/10.1007/s00269-008-0231-9.pdf
Reference35 articles.
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2. Beltrán A, Gracia L, Andrés J, Franco R, Recio JM (2002) Stability of MgAl2O4 under high-pressure conditions. High Press Res 22:447–450
3. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979
4. Catti M (2001) High-pressure stability, structure and compressibility of Cmcm-MgAl2O4: an ab initio study. Phys Chem Miner 28:729–736
5. Catti M, Valerio G, Dovesi R, Causà M (1994) Quantum-mechanical calculation of the solid-state equilibrium MgO + αAl2O3 → MgAl2O4 (spinel) versus pressure. Phys Rev B 49:14179–14187
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