Dataset Information

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te].

ABSTRACT: In this work, density functional theory (DFT)-based calculations were performed to compute the physical properties (structural stability, mechanical behavior, and electronic, thermodynamic, and optical properties) of synthesized MAX phases Hf₂SB, Hf₂SC, Hf₂SeB, Hf₂SeC, and 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, including the predicted Hf₂TeC. The obtained values of lattice parameters, elastic constants, and elastic moduli of Hf₂SB, Hf₂SC, Hf₂SeB, Hf₂SeC, and Hf₂TeB showed fair agreement with earlier st

SUBMITTER: Islam J

PROVIDER: S-EPMC10500686 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Dataset Information

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te].

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

DFT Insights into MAX Phase Borides Hf2AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf2AC [A = S, Se, Te].

OmicsDI is part of the ELIXIR infrastructure

Tweets

DFT Insights into MAX Phase Borides Hf₂AB [A = S, Se, Te] in Comparison with MAX Phase Carbides Hf₂AC [A = S, Se, Te].