International Journal on Science and Technology

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Lattice Dynamical Studies of Transition Metal Carbides

Author(s) Dr. Prakash Dubey, Dr. Jyoti Bhadauria
Country India
Abstract Transition metal carbides (TMCs) have gained significant attention due to their exceptional combination of metallic and ceramic properties, including high hardness, thermal conductivity, and chemical stability. These materials, such as TiC, ZrC, HfC, VC, and NbC, are widely used in extreme environments like aerospace and high-temperature industries. Lattice dynamical studies provide crucial insights into their atomic vibrations, bonding nature, and thermodynamic stability.
This paper focuses on the analysis of phonon behavior, elastic properties, and thermodynamic parameters of transition metal carbides using both theoretical and experimental methods. Computational approaches based on density functional theory (DFT) and experimental techniques like neutron scattering are discussed to interpret phonon dispersion and vibrational spectra. The results reveal a strong link between lattice vibrations and material properties, showing how phonons influence mechanical strength, thermal stability, and even superconducting behavior in certain carbides. These findings contribute to a deeper understanding of lattice dynamics and open new pathways for designing advanced high-performance materials.
Keywords Transition Metal Carbides, Lattice Dynamics, Phonon Dispersion Relations, Elastic Constants and Mechanical Properties, Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), Vibrational and Thermodynamic Properties, Phonon Density of States (DOS), Electron–Phonon Interaction, Superconductivity in Carbides, Thermodynamic Stability and Phase Transitions, First-Principles Calculations, High-Temperature Structural Materials, Nano-Scale Coatings and Surface Properties, Advanced Materials for Aerospace and Electronic Applications.
Published In Volume 16, Issue 4, October-December 2025
Published On 2025-10-28
DOI https://doi.org/10.71097/IJSAT.v16.i4.9053
Short DOI https://doi.org/g98ncp
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