A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method

A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method

The M2GaB (M = Ti, Zr, Mo, Hf) MAX phase borides were investigated in the present study. We have calculated the fracture toughness, brittleness index, acoustic behavior, Mulliken bond-overlap population, theoretical Vickers hardness, f-index, phonon, charge density mapping, and thermodynamic and opt...

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Bibliographic Details
Main Authors: S. Islam, M.R. Rana, K. Hoque, G.G. Biswas, M.E. Hossain, M.M. Hossain, M.M. Uddin, S.H. Naqib, M.A. Ali
Format: Article
Language:English
Published: Elsevier 2023-09-01
Series:Results in Materials
Subjects:
MAX phase
DFT study
Mechanical properties
Thermal properties
Optical properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2590048X23000766

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http://www.sciencedirect.com/science/article/pii/S2590048X23000766

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