Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals

Journal of the Mechanical Behavior of Biomedical Materials

Volumn 20, Issue , 2013, Pages 296-304

  Zhu, L F ^a   Friak M ^a   Lymperakis, L ^a   Titrian, H ^a,b   Aydin, U ^a   Janus, A M ^a   Fabritius, H O ^a   Ziegler, A ^c   Nikolov, S ^d   Hemzalova P ^a,e   Raabe, D ^a   Neugebauer, J ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

^c UNIVERSITY OF ULM   (Germany)

^d INSTITUTE OF MECHANICS   (Bulgaria)

^e MASARYK UNIVERSITY   (Czech Republic)

Author keywords

Ab initio; Calcite; Elasticity; Mg substitution; Stiffening

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CHEMICAL COMPOSITIONS; DIFFERENT DISTRIBUTIONS; ELASTIC ANISOTROPY; MG-SUBSTITUTION; STIFFENING; TWO PHASE COMPOSITES;

ATOMS; CALCIUM; CALCIUM CARBONATE; CALCULATIONS; CRYSTALLINE MATERIALS; CRYSTALS; ELASTICITY; HOMOGENIZATION METHOD; MAGNESITE;

CALCITE;

CALCIUM CARBONATE; CRYSTALLIN; MAGNESIUM; MAGNESIUM CARBONATE;

AB INITIO CALCULATION; ANISOTROPY; ARTICLE; CHEMICAL COMPOSITION; CONCENTRATION (PARAMETERS); ELASTICITY; PRIORITY JOURNAL; STOICHIOMETRY; THERMODYNAMICS;

BIOCOMPATIBLE MATERIALS; CALCIUM CARBONATE; COMPUTER SIMULATION; CRYSTALLIZATION; ELASTIC MODULUS; MAGNESIUM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 84875854489     PISSN: 17516161     EISSN: 18780180     Source Type: Journal    
DOI: 10.1016/j.jmbbm.2013.01.030     Document Type: Article

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