Structural, elastic, electronic, bonding, thermo-mechanical and optical properties of predicted NbAlB MAB phase in comparison to MoAlB: DFT based ab-initio insights

Structural, elastic, electronic, bonding, thermo-mechanical and optical properties of predicted NbAlB MAB phase in comparison to MoAlB: DFT based ab-initio insights

In recent times transition metal ternary borides with layered structure have attracted much attention of the materials science community. In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the...

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Bibliographic Details
Main Authors: Mst. Bina Aktar, F. Parvin, A.K.M. Azharul Islam, S.H. Naqib
Format: Article
Language:English
Published: Elsevier 2023-09-01
Series:Results in Physics
Subjects:
MAB phase compounds
Density functional theory
Elastic constants
Electronic band structure
Bonding characteristics
Optical properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379723007143

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http://www.sciencedirect.com/science/article/pii/S2211379723007143

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