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<p>The present dissertation reports a comprehensive investigation of the structural, bulk, electronic, optical and thermodynamics features of Th-based intermetallics compounds ThX<sub>2</sub>Si<sub>2</sub> (X = Ru, Rh, Ir, Pt). All the investigation was completed using <i>ab</i> initio scheme depend upon the density functional theory. Extremely well concurrence involving the experimental records and our calculated values of all the compounds has been observed. The dynamical and structural stability is ensured from phonon dispersion curves and formation enthalpy calculations. The investigated elastic constants show positive values and hold Born’s stability criteria which confirmed the mechanical stable nature of these materials. The large bulk and Young’s moduli of ThX<sub>2</sub>Si<sub>2</sub> (X = Ru, Rh, Ir, Pt) ensured their high stiffness characteristics whereas ThIr<sub>2</sub>Si<sub>2</sub> carries high stiffness characteristics. Except the phase ThIr<sub>2</sub>Si<sub>2</sub>, the phases ThRu<sub>2</sub>Si<sub>2,</sub> ThRh<sub>2</sub>Si<sub>2</sub>, ThPt<sub>2</sub>Si<sub>2</sub> show ductility nature as ensured from Pugh's ratio and Poisson's ratio data. According to hardness calculations only the phase ThIr<sub>2</sub>Si<sub>2</sub> shows hard nature whereas the phase ThRh<sub>2</sub>Si<sub>2</sub> lies on the hardness border line. On the other hand, the remaining phases ThRu<sub>2</sub>Si<sub>2</sub> and ThPt<sub>2</sub>Si<sub>2</sub> show soft nature as they have hardness value below 10&#xa0;GPa. High machinable index, <i>µ</i><sub>m</sub> of ThPt<sub>2</sub>Si<sub>2</sub> compared to other phases ensures it high industrial application for cutting tool geometry, cutting fluids and so on. ThX<sub>2</sub>Si<sub>2</sub> (X = Ru, Rh, Ir, Pt) materials exhibit metallic behavior ensured by the explanation of band structure, DOS and optical phenomena. At UV energy region, the major peak of absorption and conductivity is observed. The studied intermetallics can be good candidates for solar reflector in UV region as they possess high reflectivity in UV zone. ThRh<sub>2</sub>Si<sub>2</sub> is thermally more conductive among other three compounds because of its large Debye temperature. The high melting temperature and extremely lower thermal conductivity of ThX<sub>2</sub>Si<sub>2</sub> (X = Ru, Rh, Ir, Pt) ensured their potential use in Thermal Barrier Coating (TBC)&#xa0;materials.</p>

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Ab initio simulation on structural, mechanical, electronic, optical and thermodynamic properties of disilicide materials ThX2Si2 (X = Ru, Rh, Ir, Pt)

  • 期刊论文

  • 发表日期：

    2025年5月18日

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  • Md. Atikur Rahman,
  • Rukaia Khatun,
  • Mst. Asma Khatun,
  • Samiron Kumar Saha,
  • Md. Zahid Hasan,
  • Ahmad Irfan,
  • Md. Mukter Hossain,
  • Aslam Hossain,
  • Md. Hasan Mia,
  • Sarah Chaba Mouna

摘要

The present dissertation reports a comprehensive investigation of the structural, bulk, electronic, optical and thermodynamics features of Th-based intermetallics compounds ThX2Si2 (X = Ru, Rh, Ir, Pt). All the investigation was completed using ab initio scheme depend upon the density functional theory. Extremely well concurrence involving the experimental records and our calculated values of all the compounds has been observed. The dynamical and structural stability is ensured from phonon dispersion curves and formation enthalpy calculations. The investigated elastic constants show positive values and hold Born’s stability criteria which confirmed the mechanical stable nature of these materials. The large bulk and Young’s moduli of ThX2Si2 (X = Ru, Rh, Ir, Pt) ensured their high stiffness characteristics whereas ThIr2Si2 carries high stiffness characteristics. Except the phase ThIr2Si2, the phases ThRu2Si2, ThRh2Si2, ThPt2Si2 show ductility nature as ensured from Pugh's ratio and Poisson's ratio data. According to hardness calculations only the phase ThIr2Si2 shows hard nature whereas the phase ThRh2Si2 lies on the hardness border line. On the other hand, the remaining phases ThRu2Si2 and ThPt2Si2 show soft nature as they have hardness value below 10 GPa. High machinable index, µm of ThPt2Si2 compared to other phases ensures it high industrial application for cutting tool geometry, cutting fluids and so on. ThX2Si2 (X = Ru, Rh, Ir, Pt) materials exhibit metallic behavior ensured by the explanation of band structure, DOS and optical phenomena. At UV energy region, the major peak of absorption and conductivity is observed. The studied intermetallics can be good candidates for solar reflector in UV region as they possess high reflectivity in UV zone. ThRh2Si2 is thermally more conductive among other three compounds because of its large Debye temperature. The high melting temperature and extremely lower thermal conductivity of ThX2Si2 (X = Ru, Rh, Ir, Pt) ensured their potential use in Thermal Barrier Coating (TBC) materials.