Elastic properties of heterodesmic composite structures: The case of calcite CaCO3 (space group R3¯c)
Elastic properties of heterodesmic composite structures: The case of calcite CaCO3 (space group R3¯c)
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异质复合结构的弹性性质：以方解石 CaCO3（空间群 R3¯c）为例
DOI：
10.1016/j.jcomc.2021.100184
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
G. Valdrè
中科院分区：
文献类型：
--
作者：
G. Ulian;Daniele Moro;G. Valdrè
类复合结构在自然界中很常见，其中方解石（caco3，空间群R 3¯c）是由ca2 +和三角形co32−离子交替堆叠而成的。这种矿物的成键方案导致了异质结构，因为碳酸盐离子由共价键组成（沿着晶体学的a轴和b轴作用），而正的ca2 +和负的co2 -层通过静电相互作用（沿着c轴）保持在一起。由于其结构和异质性质，方解石是一种高度各向异性的材料，适合作为设计、开发和评估模拟复合材料结构的理论方法质量的测试案例。本文利用密度泛函理论研究了方解石的结构和弹性性质（二阶弹性常数和状态方程），比较了几种哈密顿量和特定的后测修正来处理弱远程相互作用。得到了方解石的二阶弹性模量和状态方程，并与已有的实验数据进行了比较。在这项硅工作中提出的结果和方法可以用于表征复合材料中用于结构应用的其他类似矿物/晶体结构的弹性性能。
Composite-like structures are commonly found in nature and, among them, calcite (CaCO 3, space group R 3¯ c) is made of alternately stacked layers of Ca 2+ and triangular CO 3 2− 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 Ca 2+ and negative CO 3 2− 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.
影响因子：
6.3
作者：
Marmier, Arnaud;Lethbridge, Zoe A. D.;Evans, Kenneth E.
通讯作者：
Evans, Kenneth E.