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Mapping anisotropic compression and interatomic interactions in diopside (CaMgSi2O6) through a Hirshfeld-volume-driven equation of state.

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Title: Mapping anisotropic compression and interatomic interactions in diopside (CaMgSi2O6) through a Hirshfeld-volume-driven equation of state.
Authors: Khattari, Z. Y.1 (AUTHOR) zkhattari@hu.edu.jo
Source: CrystEngComm. 1/12/2026, Vol. 28 Issue 2, p492-501. 10p.
Subjects: Diopside, Equations of state, Molecular crystals, Electron distribution, Intermolecular interactions, Compression loads, High pressure (Science), Elasticity
Abstract: We introduce a Hirshfeld-volume-driven equation of state (EoS) to resolve atomistic compression mechanisms in diopside (CaMgSi2O6) under high pressure (0–10.16 GPa). Our approach integrates topological electron density partitioning via Hirshfeld surface analysis with third order Birch–Murnaghan EoS, achieving <2% error in Hirshfeld volume (VH) predictions versus experimental benchmarks. Critically, this method visualizes and quantifies how interatomic contacts and crystal packing evolve under compression. Hirshfeld analysis reveals a stark differential atomic compressibility: Mg atoms dominate strain absorption (ΔVatom/Vatom = −16.2% at 10.16 GPa), followed by Ca (−12.7%), Si (−8.54%), and O (−4.60%). This hierarchy arises from the flexible coordination environments of Mg/Ca–O polyhedra (bulk modulus B0 ≈ 85 GPa) accommodating compression via bond shortening, while the rigid SiO4 tetrahedra (B0 > 150 GPa) preserve the supramolecular architecture. Calibrated Hirshfeld volume-EoS parameters (VH = 438.72 Å3, B0 = 119.0 GPa, = 3.44) align with experiments (ΔVH < 0.03%), providing a profound link between microscopic interactions and macroscopic properties. This work establishes the Hirshfeld-driven EoS as a transformative tool for decoding structure–property relationships in molecular crystals and designing pressure-resilient functional materials. [ABSTRACT FROM AUTHOR]
Copyright of CrystEngComm is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 190832216
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Mapping anisotropic compression and interatomic interactions in diopside (CaMgSi&lt;subscript&gt;2&lt;/subscript&gt;O&lt;subscript&gt;6&lt;/subscript&gt;) through a Hirshfeld-volume-driven equation of state.
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  Data: &lt;searchLink fieldCode=&quot;JN&quot; term=&quot;%22CrystEngComm%22&quot;&gt;CrystEngComm&lt;/searchLink&gt;. 1/12/2026, Vol. 28 Issue 2, p492-501. 10p.
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  Data: We introduce a Hirshfeld-volume-driven equation of state (EoS) to resolve atomistic compression mechanisms in diopside (CaMgSi2O6) under high pressure (0–10.16 GPa). Our approach integrates topological electron density partitioning via Hirshfeld surface analysis with third order Birch–Murnaghan EoS, achieving &lt;2% error in Hirshfeld volume (VH) predictions versus experimental benchmarks. Critically, this method visualizes and quantifies how interatomic contacts and crystal packing evolve under compression. Hirshfeld analysis reveals a stark differential atomic compressibility: Mg atoms dominate strain absorption (ΔVatom/Vatom = −16.2% at 10.16 GPa), followed by Ca (−12.7%), Si (−8.54%), and O (−4.60%). This hierarchy arises from the flexible coordination environments of Mg/Ca–O polyhedra (bulk modulus B0 ≈ 85 GPa) accommodating compression via bond shortening, while the rigid SiO4 tetrahedra (B0 &gt; 150 GPa) preserve the supramolecular architecture. Calibrated Hirshfeld volume-EoS parameters (VH = 438.72 &#197;3, B0 = 119.0 GPa, = 3.44) align with experiments (ΔVH &lt; 0.03%), providing a profound link between microscopic interactions and macroscopic properties. This work establishes the Hirshfeld-driven EoS as a transformative tool for decoding structure–property relationships in molecular crystals and designing pressure-resilient functional materials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: &lt;i&gt;Copyright of CrystEngComm is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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        Value: 10.1039/d5ce00905g
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        Text: English
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        PageCount: 10
        StartPage: 492
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      – SubjectFull: Diopside
        Type: general
      – SubjectFull: Equations of state
        Type: general
      – SubjectFull: Molecular crystals
        Type: general
      – SubjectFull: Electron distribution
        Type: general
      – SubjectFull: Intermolecular interactions
        Type: general
      – SubjectFull: Compression loads
        Type: general
      – SubjectFull: High pressure (Science)
        Type: general
      – SubjectFull: Elasticity
        Type: general
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      – TitleFull: Mapping anisotropic compression and interatomic interactions in diopside (CaMgSi2O6) through a Hirshfeld-volume-driven equation of state.
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              M: 01
              Text: 1/12/2026
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              Y: 2026
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