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August 7, 2025Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Structural, electronic, and thermodynamic properties of Li3X (X = N, P, As) compounds for solid-state lithium-ion batteries

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Authors

ABA. BenamraniMGM.A. GhebouliFAFaisal Katib Alanazi

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Overview

Analysis reveals mechanical and thermodynamic properties of Li3N, Li3P, and Li3As compounds, suggesting their use in energy storage applications.

Key Points

  • Li3X compounds demonstrate significant structural variations; lattice parameters increase and bulk modulus decreases from Li3N to Li3As.
  • Elastic constant analysis indicates reduced mechanical coupling, with C13 showing the most dramatic reduction in values across compounds.
  • Bandgap analysis shows a transition from ionic bonding in Li3N to more covalent in Li3As, with values decreasing from 1.1 eV to 0.65 eV.
  • Thermodynamic evaluations reveal distinct vibrational energy and heat capacity trends, highlighting Li3As's superiority in thermal properties.

Cite This Study

Benamrani et al. (2025) studied this question.

synapsesocial.com/papers/689522009f4f1c896c428fa9https://doi.org/10.1116/6.0004732
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