Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys
Half-Heusler alloys are promising materials for thermoelectric applications, yet the impact of the compositional disorder on their lattice dynamics remains incompletely understood. This study investigates the effect of systematic Zr substitution on the lattice dynamics and thermal properties of Ti&l...
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MDPI AG
2025-02-01
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| author | Prince Sharma |
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| description | Half-Heusler alloys are promising materials for thermoelectric applications, yet the impact of the compositional disorder on their lattice dynamics remains incompletely understood. This study investigates the effect of systematic Zr substitution on the lattice dynamics and thermal properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn half-Heusler alloys using first-principles calculations. Through careful analysis of phonon dispersions, density of states, and thermodynamic properties, it is revealed that Zr substitution (25%, 50%, and 75%) introduces minimal structural distortion while enhancing system stability. It is shown that increasing Zr content systematically modifies the phonons, particularly affecting the high-frequency optical modes above 5 THz. Notably, with Zr content, these findings provide valuable insights for tailoring the thermal properties of half-Heusler alloys for high-temperature applications in thermoelectric devices and components. |
| format | Article |
| id | doaj-art-68232ab7027d403090a02e9e567efe1e |
| institution | OA Journals |
| issn | 2674-063X |
| language | English |
| publishDate | 2025-02-01 |
| publisher | MDPI AG |
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| series | Alloys |
| spelling | doaj-art-68232ab7027d403090a02e9e567efe1e2025-08-20T02:11:12ZengMDPI AGAlloys2674-063X2025-02-0141310.3390/alloys4010003Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler AlloysPrince Sharma0Department of Mechanical Engineering and Mechanics, Lehigh University, Bethlehem, PA 18015, USAHalf-Heusler alloys are promising materials for thermoelectric applications, yet the impact of the compositional disorder on their lattice dynamics remains incompletely understood. This study investigates the effect of systematic Zr substitution on the lattice dynamics and thermal properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn half-Heusler alloys using first-principles calculations. Through careful analysis of phonon dispersions, density of states, and thermodynamic properties, it is revealed that Zr substitution (25%, 50%, and 75%) introduces minimal structural distortion while enhancing system stability. It is shown that increasing Zr content systematically modifies the phonons, particularly affecting the high-frequency optical modes above 5 THz. Notably, with Zr content, these findings provide valuable insights for tailoring the thermal properties of half-Heusler alloys for high-temperature applications in thermoelectric devices and components.https://www.mdpi.com/2674-063X/4/1/3half-Heusler alloysDFTcation disorderlattice distortionquasi-harmonic approximation |
| spellingShingle | Prince Sharma Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys Alloys half-Heusler alloys DFT cation disorder lattice distortion quasi-harmonic approximation |
| title | Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys |
| title_full | Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys |
| title_fullStr | Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys |
| title_full_unstemmed | Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys |
| title_short | Lattice Dynamics and Thermal Properties of Ti<sub>x</sub>Zr<sub>1-x</sub>NiSn Half-Heusler Alloys |
| title_sort | lattice dynamics and thermal properties of ti sub x sub zr sub 1 x sub nisn half heusler alloys |
| topic | half-Heusler alloys DFT cation disorder lattice distortion quasi-harmonic approximation |
| url | https://www.mdpi.com/2674-063X/4/1/3 |
| work_keys_str_mv | AT princesharma latticedynamicsandthermalpropertiesoftisubxsubzrsub1xsubnisnhalfheusleralloys |