First-principles calculations to investigate pressure effects on structural, elastic, electronic, optical and thermodynamic properties of AB2 (A= Hf, Zr, and BCo, W) type laves phases

First-principles calculations to investigate pressure effects on structural, elastic, electronic, optical and thermodynamic properties of AB2 (A= Hf, Zr, and BCo, W) type laves phases

In present investigation, we elucidated the structural, elastic, optical, mechanical, electronic, and thermodynamics properties of AB2 (A = Hf, Zr, and BCo, W) laves phases via first principles scheme of density functional hypothesis. The effect of pressure on various physical aspects up to 100 GPa...

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Bibliographic Details
Main Authors: Dayal Chandra Roy, Md Atikur Rahman, Sushmita Sarker, Ahmad Irfan, Aijaz Rasool Chaudhry, Md Ferdous Rahman
Format: Article
Language:English
Published: Elsevier 2024-05-01
Series:Journal of Materials Research and Technology
Subjects:
DFT simulation
Structural aspects
Bulk features
Bonding properties
Optical and thermal behavior
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785424007749

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