Predicting of structural, elastic, vibration, and thermodynamic properties of XThSn (X = Pt and Ni) thermoelectric materials

ÇİFTCİ Y., Bioud N., KARS DURUKAN İ.

Physica Scripta, vol.100, no.1, 2025 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 100 Issue: 1
  • Publication Date: 2025
  • Doi Number: 10.1088/1402-4896/ad9529
  • Journal Name: Physica Scripta
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Keywords: ab-initio calculations, elastic constants, PtThSn and NiThSn thermoelectric compounds, thermodynamic properties, vibrational properties
  • Gazi University Affiliated: Yes

Abstract

In this study, we performed a theoretical analysis of three different phases of the XThSn (X: Pt, Ni) Half-Heusler compounds using the DFT method implemented in the VASP program. We determined the structural properties of these cubic Half-Heusler compounds and identified that the second phase is the most energetically stable. Our analysis of the elastic properties revealed that these compounds are mechanically stable and ductile. We also evaluated their anisotropy properties in three dimensions and found that, apart from linear compressibility, the compounds exhibit anisotropic behavior. The vibrational properties confirmed the dynamic stability of the compounds. Furthermore, we assessed the thermodynamic properties within the 0-1000 K temperature range and the pressure range of 0-30 GPa. Our detailed investigation of the physical properties of the XThSn (X: Pt, Ni) Half-Heusler compounds provides valuable insights for future theoretical and practical research.