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A Multi-Scale Approach for Phase Field Modeling of Ultra-Hard Ceramic Composites.

J D Clayton1, M Guziewski1, J P Ligda1

  • 1DEVCOM Army Research Laboratory, Aberdeen Proving Ground, Adelphi, MD 21005, USA.

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Summary
This summary is machine-generated.

This study computationally investigated diamond-silicon carbide composites, finding that diamond-silicon carbide grain boundaries, graphite, and porosity significantly reduce composite strength. Strength reduction is more severe with increased porosity compared to graphite content.

Keywords:
ceramicsdiamondgraphitemolecular dynamicsphase fieldsilicon carbide

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Area of Science:

  • Materials Science and Engineering
  • Computational Materials Science
  • Nanotechnology

Background:

  • Diamond-silicon carbide (SiC) composites are advanced materials with potential applications requiring high strength and toughness.
  • Understanding the complex interplay of microstructural features, such as grain boundaries (GBs) and inclusions, is crucial for predicting their mechanical behavior.
  • Existing models often simplify microstructural heterogeneities, necessitating more detailed computational approaches.

Purpose of the Study:

  • To computationally investigate the mechanical response and failure mechanisms of diamond-SiC polycrystalline composites.
  • To determine the influence of microstructural heterogeneities, including grain boundary properties, graphitic inclusions, and porosity, on composite strength and ductility.
  • To establish structure-property relationships for optimizing the design of diamond-SiC composites.

Main Methods:

  • Combined molecular dynamics (MD) simulations to determine grain boundary fracture energies with phase field (PF) simulations for polycrystalline deformation and failure.
  • Utilized an authentic microstructure reconstructed from experimental lattice diffraction data, with refined discretization at GB regions.
  • Employed elastic homogenization to account for graphitic inclusions and initial voids below the continuum resolution limit.

Main Results:

  • MD simulations revealed significantly lower fracture strengths for diamond-SiC interfaces compared to SiC-SiC GBs.
  • PF simulations indicated that diamond-SiC GBs, graphitic layers, graphitic inclusions, and initial porosity compromise unconfined compressive strength.
  • Modest reductions in strength and energy absorption were observed for 4% porosity or 4% graphite; further increases to 8% showed more severe degradation, particularly with porosity.

Conclusions:

  • Diamond-SiC interfaces are critical weak points in the composite's mechanical integrity.
  • Microstructural features like graphitic inclusions and porosity significantly degrade the compressive strength of diamond-SiC composites.
  • Porosity presents a more detrimental effect on mechanical properties than equivalent fractions of graphitic inclusions.