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April 18, 2026physica status solidi (b)

Phase Stability and Pressure‐Induced Mechanical and Thermodynamical Properties of Cubic Ternary LiXAl 2 (X = Ni and Pd) Compounds: Ab Initio Study

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Authors

FNFatema NajrinMSMd. Alamin SarkerMBMd. Mahbubur Rahman Bhuiyan

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Overview

Ab initio study reveals mechanical and thermodynamic properties in cubic LiXAl2 compounds, indicating potential for energy applications.

Key Points

  • The aim is to investigate the stability and mechanical properties of cubic ternary LiXAl2 compounds under high pressure.
  • Utilized ab initio calculations to determine structural and mechanical properties.
  • Analyzed phase stability using negative formation energy and Birch-Murnaghan equation of state.
  • Evaluated elastic constants according to Born stability criteria.
  • Cubic LiXAl2 compounds showed stable mechanical properties and high melting temperatures.
  • Elastic constants confirm the brittle nature of the compounds under elevated pressures.
  • No imaginary phonon frequencies indicated dynamic stability across high temperature ranges.

Cite This Study

Najrin et al. (2026) studied this question.

synapsesocial.com/papers/69e320fd40886becb65401d2https://doi.org/10.1002/pssb.202500614
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