Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite

Hemzalová,  Pavlína; Friák,  Martin; Fabritius, Helge Otto; Lymperakis, Liverios; Hickel, Tilmann; Petrov,  Michal; Nikolov, Svetoslav; Raabe, Dierk; Ziegler, Andreas; Hild, Sabine; Neugebauer, Joerg

Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite

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Authors	ELSTNEROVA Pavlina FRIÁK Martin FABRITIUS Helge Otto LYMPERAKIS Liverios HICKEL Tilmann PETROV Michal NIKOLOV Svetoslav RAABE Dierk ZIEGLER Andreas HILD Sabine NEUGEBAUER Joerg
Year of publication	2010
Type	Article in Periodical
Magazine / Source	Acta Biomaterialia
MU Faculty or unit	Faculty of Science
Citation
Keywords	Ab initio, Calcite, Stiffening, Mg-substitution, Elasticity
Related projects:	Physical and chemical properties of advanced materials and structures Theoretical studies of grain boundaries with point defects and their aggregates Víceúrovňový design pokrokových materiálů