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The bond between aggregate particles and the cement matrix is significantly influenced by the shape and surface texture of the aggregates. High-strength concretes benefit from a rougher texture, which leads to stronger bonding due to greater adhesion. Angular aggregates with larger surface areas also enhance this bond. The bonding quality, however, is complex to assess as no universally accepted test exists. Good bonding is indicated when a crushed concrete specimen shows some aggregate...
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Concrete exhibits specific behaviors under different compressive loads. Understanding this is crucial for understanding its structural integrity. When concrete undergoes uniaxial compression, it tends to develop cracks that run parallel to the direction of the force. These parallel cracks stem from localized tensile stresses that occur perpendicular to the compression direction. Additionally, angled cracks may appear due to the formation of shear planes.
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Chemical bonding within AIIIBVI materials under uniaxial compression.

Roman S Stepanov1, Aleksandra D Radina2, Christian Tantardini3,4,5

  • 1Research Institute of Physics, Institute of Physics, Herzen State Pedagogical University of Russia, 48 Moika emb., St Petersburg 191186, Russia. akolobov@herzen.spb.ru.

Physical Chemistry Chemical Physics : PCCP
|July 24, 2024
PubMed
Summary

Uniaxial pressure transforms chemical bonding in 2D materials like GaSe. Van der Waals forces disappear, leading to new shared-shell bonds and potential phase transitions.

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Area of Science:

  • Materials Science
  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Two-dimensional (2D) materials, particularly AIIIBVI compounds, exhibit unique properties due to their layered structure.
  • Understanding chemical bonding under external stimuli is crucial for predicting material behavior and designing new electronic devices.

Purpose of the Study:

  • To investigate the nature of chemical bonding in AIIIBVI multilayers (GaSe, InSe, GaTe) under uniaxial pressure.
  • To analyze the evolution of interlayer interactions and atomic hybridization using quantum chemical topology.

Main Methods:

  • Application of quantum chemical topology and Bader theory to analyze electron density.
  • Calculation of topological indices, including Espinosa indices and non-covalent interaction analysis.
  • Examination of charge density differences and crystal orbital Hamilton populations.

Main Results:

  • Uniaxial pressure induces significant changes in atomic hybridization within AIIIBVI compounds.
  • Interlayer van der Waals forces diminish and eventually disappear at specific pressures, varying with material composition.
  • Chemical bonding transitions from shared-shell to a transitional state between shared and closed shells under increasing pressure.

Conclusions:

  • Quantum chemical topology provides a robust framework for characterizing chemical bonding under pressure.
  • The study reveals pressure-induced phase transitions in 2D materials, suggesting potential for novel electronic properties.
  • Findings have broad implications for other 2D material systems subjected to mechanical stress.