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<p>The present paper unveils the mechanical and thermodynamic properties of intermetallic compounds at elevated temperature and pressure. The study is accomplished by incorporating Charpin method and Debye quasi harmonic model in the framework of density functional theory. Both intermetallic compounds are found stable in CsCl-prototype structure with non-magnetic phase. The calculated values of bulk modulus 44.7 and 76.6 GPa for MgLu and MgHf, respectively indicate that MgHf is structurally stiffer and less compressible than MgLu under hydrostatic pressure, likely due to stronger atomic bonding. Further, different elastic moduli, bulk to shear modulus ratio, Cauchy pressure are determined and it is found that MgLu and MgHf show ductile and brittle nature, respectively. Furthermore, thermodynamic parameters are estimated for considered intermetallic compounds at elevated temperature upto 700&#xa0;K and pressure upto 20 GPa. The anharmonic effect in the considered materials has been discussed. Debye temperatures are estimated to be 221&#xa0;K and 280&#xa0;K for MgLu and MgHf, respectively at room temperature and zero pressure. Our reported results are in agreement with the other reported binary intermetallic materials. These materials have potential to be used in temperature resistant devices, aerospace, automotive fields.</p>

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A Comprehensive Insight into the DFT Based Mechanical and Thermodynamic Performances of MgX (X = Lu, Hf) Intermetallics

  • 期刊论文

  • 发表日期：

    2026年5月30日

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  • Nitika,
  • Lakshita Sehgal,
  • V. Revathi,
  • Vipul Srivastava

摘要

The present paper unveils the mechanical and thermodynamic properties of intermetallic compounds at elevated temperature and pressure. The study is accomplished by incorporating Charpin method and Debye quasi harmonic model in the framework of density functional theory. Both intermetallic compounds are found stable in CsCl-prototype structure with non-magnetic phase. The calculated values of bulk modulus 44.7 and 76.6 GPa for MgLu and MgHf, respectively indicate that MgHf is structurally stiffer and less compressible than MgLu under hydrostatic pressure, likely due to stronger atomic bonding. Further, different elastic moduli, bulk to shear modulus ratio, Cauchy pressure are determined and it is found that MgLu and MgHf show ductile and brittle nature, respectively. Furthermore, thermodynamic parameters are estimated for considered intermetallic compounds at elevated temperature upto 700 K and pressure upto 20 GPa. The anharmonic effect in the considered materials has been discussed. Debye temperatures are estimated to be 221 K and 280 K for MgLu and MgHf, respectively at room temperature and zero pressure. Our reported results are in agreement with the other reported binary intermetallic materials. These materials have potential to be used in temperature resistant devices, aerospace, automotive fields.