CaCO3 多晶体丰富的生长形态中的孪生和同外延合作。II.方解石

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2024-09-20 eCollection Date: 2024-10-01 DOI:10.1107/S1600576724008057
Dino Aquilano, Stefano Ghignone, Marco Bruno
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引用次数: 0

摘要

方解石和文石这两种最丰富的 CaCO3 多晶体因其形态的丰富性而得到普遍认可,不同的孪晶对其形态做出了相关贡献。方解石← →文石的磊晶转变长期以来一直备受争议。虽然对孪晶进行了深入研究,但迄今为止,无论是实验还是理论研究,都莫名其妙地忽略了这些矿物内部发生的同晶外延。孪晶可能具有欺骗性,以至于会被误认为是同晶外延,从而使所提出的晶体集合体生长机制发生错误。在本研究中,第一个目的是对方解石的三个{10.4}-裂隙、{01.2}-陡峭和{01.8}-平坦斜方体之间的同轴现象进行理论研究。相应地,计算了面对面晶体形态之间的比附着能,明确显示{01.2}/{01.8}同向外延与{01.2}和{01.8}接触孪晶的生成存在竞争关系。其次,将比附着能的计算扩展到考虑{10.4}斜方体的同向外延。此外,还尝试了{00.1}尖顶形的二维几何晶格重合。
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Twinning and homo-epitaxy cooperation in the already rich growth morphology of CaCO3 polymorphs. II. Calcite.

The two most abundant CaCO3 polymorphs, calcite and aragonite, are universally recognized for the richness of their morphology to which different twins make relevant contributions. The epitaxial transformation calcite ↔ aragonite has long been debated. While the twinning has been thoroughly treated, the homo-epitaxy occurring within each of these minerals has, inexplicably, been overlooked to date, both experimentally and theoretically. Twinning can be deceptive to the point where it can be mistaken for homo-epitaxy, thus making the proposed growth mechanism in the crystal aggregate wrong. Within the present work, the first aim is a theoretical investigation of the homo-epitaxies among the three {10.4}-cleavage, {01.2}-steep and {01.8}-flat rhombohedra of calcite. Accordingly, the specific adhesion energies were calculated between facing crystal forms, unequivocally showing that the {01.2}/{01.8} homo-epitaxy competes with the generation of both {01.2} and {01.8} contact twins. Secondly, the calculation of the specific adhesion energy was extended to consider homo-epitaxy for the {10.4} rhombohedron. The two-dimensional geometric lattice coincidence has been tried for the {00.1} pinacoidal form as well.

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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
期刊最新文献
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures. Characterization of sub-micrometre-sized voids in fixed human brain tissue using scanning X-ray microdiffraction. Electronic angle focusing for neutron time-of-flight powder diffractometers. Link between b.c.c.-f.c.c. orientation relationship and austenite morphology in CF8M stainless steel. In situ counter-diffusion crystallization and long-term crystal preservation in microfluidic fixed targets for serial crystallography.
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