Quantum-mechanical study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals

Key Engineering Materials

Volumn 592-593, Issue , 2014, Pages 335-341

  Friák, Martin ^a   Zhu, Li Fang ^a   Lymperakis, Liverios ^a   Titrian, Hajjir ^a,b   Aydin, Ugur ^a   Janus, Anna Maria ^a   Fabritius, Helge Otto ^a   Ziegler, Andreas ^c   Nikolov, Svetoslav ^d   Hemzalová, Pavlína ^a,e   Raabe, Dierk ^a   Neugebauer, Jörg ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

^c UNIVERSITY OF ULM   (Germany)

^d BULGARIAN ACADEMY OF SCIENCES   (Bulgaria)

^e MASARYK UNIVERSITY   (Czech Republic)

Author keywords

Ab initio; Bio materials; Calcite; Elasticity; Homogenization; Multi phase

Indexed keywords

AGGREGATES; ATOMS; CALCIUM; CALCIUM CARBONATE; CALCULATIONS; CRYSTALLINE MATERIALS; ELASTICITY; HOMOGENIZATION METHOD; MAGNESITE; MAGNESIUM; QUANTUM THEORY;

AB INITIO; ATOMIC CONFIGURATION; MULTI-PHASE; QUANTUM-MECHANICAL CALCULATION; QUANTUM-MECHANICAL STUDY; SINGLE-CRYSTALLINE; TWO PHASE AGGREGATE; TWO PHASE COMPOSITES;

CALCITE;

EID: 84891859913     PISSN: 10139826     EISSN: 16629795     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/KEM.592-593.335     Document Type: Conference Paper

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