English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In this work, density functional theory (DFT) based calculations wereperformed to compute the physical properties (structural stability, mechanicalbehavior, electronic, thermodynamic, and optical properties) of synthesized MAXphases Hf2SB, Hf2SC, Hf2SeB, Hf2SeC, Hf2TeB, and the as-yet-undiscovered MAXcarbide phase Hf2TeC. Calculations of formation energy, phonon dispersioncurves, and elastic constants confirmed the stability of the aforementionedcompounds. The obtained values of lattice parameters, elastic constants, andelastic moduli of Hf2SB, Hf2SC, Hf2SeB, Hf2SeC, and Hf2TeB showed fairagreement with earlier studies, whereas the values of the mentioned parametersfor the predicted Hf2TeC exhibit a good consequence of B replacement by C. Theanisotropic mechanical properties are exhibited by the considered MAX phases.The metallic nature and its anisotropic behavior were revealed by theelectronic band structure and density of states. The analysis of the thermalproperties Debye temperature, melting temperature, minimum thermalconductivity, and Gruneisen parameter confirmed that the carbide phases weremore suited than the boride phases considered herein. The MAX phase response toincoming photons further demonstrated that they were metallic. Theirsuitability for use as coating materials to prevent solar heating wasdemonstrated by the reflectivity spectra. Additionally, this study demonstratedthe impact of B replacing C in the MAX phases.

DFT insights into MAX phase borides Hf2AB [A = S, Se, Te] in comparison with MAX phase carbides Hf2AC [A = S, Se, Te]