2023/06/21 by Md. Jahedul Islam, Islam, J., Md. Didarul Islam +15 · 1 citation
Chemistry · Engineering · Materials Science · #Advanced ceramic materials synthesis #Band gap #Boride #Bulk modulus #Carbide #Chemistry #Composite material #Computational chemistry #Condensed matter physics #Debye model #Density functional theory #Density of states #Diffraction #FOS: Physical sciences #Ferroelectric and Negative Capacitance Devices #Lattice constant #MAX phases #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Materials science #Optics #Phase (matter) #Phonon #Physics #Thermodynamics
paper · pdf · doi:10.48550/arxiv.2306.12270
published in arXiv (Cornell University) (Cornell University)
openalex publication_date 2023/06/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodynamic, and optical properties) of synthesized MAX phases Hf2SB, Hf2SC, Hf2SeB, Hf2SeC, Hf2TeB, and the as-yet-undiscovered MAX carbide phase Hf2TeC. Calculations of formation energy, phonon dispersion curves, and elastic constants confirmed the stability of the aforementioned compounds. The obtained values of lattice parameters, elastic constants, and elastic moduli of Hf2SB, Hf2SC, Hf2SeB, Hf2SeC, and Hf2TeB showed fair agreement with earlier studies, whereas the values of the mentioned parameters for the predicted Hf2TeC exhibit a good consequence of B replacement by C. The anisotropic mechanical properties are exhibited by the considered MAX phases. The metallic nature and its anisotropic behavior were revealed by the electronic band structure and density of states. The analysis of the thermal properties Debye temperature, melting temperature, minimum thermal conductivity, and Gruneisen parameter confirmed that the carbide phases were more suited than the boride phases considered herein. The MAX phase response to incoming photons further demonstrated that they were metallic. Their suitability for use as coating materials to prevent solar heating was demonstrated by the reflectivity spectra. Additionally, this study demonstrated the impact of B replacing C in the MAX phases.