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September 5, 2025Physica Scripta

PBEsol-DFT Insights into Anisotropic Compression of Diopside: Chain Kinking versus Bond Rupture

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Authors

YZYu. N. ZhuravlevKemerovo State University ZKZ. Y. KhattariHashemite University

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Implication

This study demonstrates that anisotropic compression in diopside occurs mainly through silicate chain kinking, implying a shift from traditional bond rupture understanding.

Key Points

Diopside's compressibility is primarily due to silicate chain kinking rather than bond rupture, leading to new insights.
A compressibility hierarchy was established with the b-axis showing the highest compressibility (ΔR/R₀ ≈ 8.4% for Ca–O bonds).
Using PBEsol-DFT, the study accurately predicted bulk modulus values, showing a close fit with experimental results (B₀ = 114 GPa).
The findings connect crystallochemical principles with materials physics, advancing knowledge for aerospace and planetary interior design.

Cite This Study

Zhuravlev et al. (2025) studied this question.

synapsesocial.com/papers/68bb3a2b2b87ece8dc95495b https://doi.org/10.1088/1402-4896/adffbe

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Implication

This study demonstrates that anisotropic compression in diopside occurs mainly through silicate chain kinking, implying a shift from traditional bond rupture understanding.

PBEsol-DFT Insights into Anisotropic Compression of Diopside: Chain Kinking versus Bond Rupture

Discussion

Member takes

Implication

Key Points

Cite This Study

PBEsol-DFT Insights into Anisotropic Compression of Diopside: Chain Kinking versus Bond Rupture

Discussion

Member takes

Implication

Key Points

Cite This Study

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