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

被引：3

作者：

Friak, Martin ^{[1
]}

Zhu, Li-Fang ^{[1
]}

Lymperakis, Liverios ^{[1
]}

Titrian, Hajjir ^{[1
,2
]}

Aydin, Ugur ^{[1
]}

Janus, Anna Maria ^{[1
]}

Fabritius, Helge-Otto ^{[1
]}

Ziegler, Andreas ^{[2
,3
]}

Nikolov, Svetoslav ^{[4
]}

Hemzalova, Pavlina ^{[1
,5
]}

Raabe, Dierk ^{[1
]}

Neugebauer, Joerg ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany

[2] Univ Duisburg Essen, Duisburg, Germany

[3] Univ Ulm, Cent Facil Elect Microscopy, D-89069 Ulm, Germany

[4] Bulgarian Acad Sci, Acad G Bonchev Str BI 4, Inst Mech, Sofia 1113, Bulgaria

[5] Masaryk Univ, Kotlaska 2, Brno 61137, Czech Republic

来源：

MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE VII | 2014年 / 592-593卷

关键词：

bio-materials; ab initio; calcite; elasticity; homogenization; multi-phase; CRAB CANCER-PAGURUS; AB-INITIO; THERMODYNAMIC PROPERTIES; PORCELLIO-SCABER; HARTREE-FOCK; CACO3; CRUSTACEA; MAGNESITE; DESIGN; BIOMINERALIZATION;

D O I：

10.4028/www.scientific.net/KEM.592-593.335

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

We use quantum-mechanical calculations to study single-crystalline elastic properties of (Ca,Mg)CO3 crystals with concentrations ranging from calcite CaCO3 to magnesite MgCO3. By analyzing results for a dense set of distributions of Ca and Mg atoms within 30-atom supercells, our theoretical study shows that those atomic configurations, that minimize the total energy for a given concentration, are characterized by elastic constants that either increase with the Mg content or remain nearly constants. Employing these ab initio calculated single-crystalline elastic parameters, the polycrystalline elastic properties of (Ca,Mg)CO3 aggregates are determined using a mean-field self-consistent homogenization method. The computed integral elastic moduli (bulk and shear) show a significant stiffening impact of Mg atoms on calcite crystals. Our analysis also demonstrates that it is not advantageous to use a granular two-phase composite of stoichiometric calcite and magnesite instead of substituting individual Ca and Mg atoms. Such two-phase aggregates are not significantly thermodynamically favorable and do not offer any strong additional stiffening effect.

引用

页码：335 / +

页数：4

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