First-principles calculations of quartz-coesite interfaces.

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI:10.1107/S1600576725000093

Tim Schaffrinna, Victor Milman, Björn Winkler

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引用次数: 0

Abstract

Atomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation. Our analysis revealed that the orientation relationships between quartz and coesite, namely (1011)_Qz||(010)_Coe and (1321)_Qz||(010)_Coe, are consistent with experimental observations. Using density-functional-theory-based tight-binding model cal-culations, we determined an interface energy of approximately 660 mJ m^-2 for these interfaces and strain energies of 196 (6) and 2760 (160) J mol^-1 atom^-1 for the (1321)_Qz||(010)_Coe and (1011)_Qz||(010)_Coe oriented interfaces, respectively. To visualize these interface structures and facilitate their identification in experiments, we simulated high-resolution transmission electron microscopy images and electron diffraction patterns.

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来源期刊

Journal of Applied Crystallography 化学-晶体学

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.