| Autor: |
Gianfranco Ulian, Daniele Moro, Giovanni Valdrè |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Composites Part C: Open Access, Vol 6, Iss , Pp 100184- (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2666-6820 |
| DOI: |
10.1016/j.jcomc.2021.100184 |
| Popis: |
Composite-like structures are commonly found in nature and, among them, calcite (CaCO3, space group R3¯c) is made of alternately stacked layers of Ca2+ and triangular CO32− ions. The bonding scheme of this mineral results in an heterodesmic structure because the carbonate ions are made up of covalent bonds (acting along the crystallographic a- and b-axes) and the positive Ca2+ and negative CO32− layers are held together by electrostatic interactions (along the c-axis). Because of its structure and heterodesmic nature, calcite is a highly anisotropic material suitable as a test case to design, develop and assess the quality of theoretical approaches to model composite-like structures. In the present work, the structural and elastic properties (second-order elastic constants and equation of state) of calcite have been investigated by means of the Density Functional Theory, comparing several Hamiltonians and specific a posteriori corrections to treat the weak long-range interactions. Both second-order elastic moduli and the equation of state of calcite were obtained and discussed in comparison to well-established experimental data. The results and the approach presented in this in silico work could be of use for the characterization of elastic properties of other similar minerals/crystal structures used in composites for structural applications. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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