A rising 2D star: novel MBenes with excellent performance in energy conversion and storage
T Xu, Y Wang, Z Xiong, Y Wang, Y Zhou, X Li - Nano-Micro Letters, 2023 - Springer
As a flourishing member of the two-dimensional (2D) nanomaterial family, MXenes have
shown great potential in various research areas. In recent years, the continued growth of …
shown great potential in various research areas. In recent years, the continued growth of …
An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)
In recent days, study of topological Weyl semimetals have become an active branch of
physics and materials science because they led to realization of the Weyl fermions and …
physics and materials science because they led to realization of the Weyl fermions and …
Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X= S, Se): a comprehensive study via DFT approach
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …
[PDF][PDF] Overview in technical synthesis and applications of Zr2AC (A= in, Sn, Pb, Al, S and Se) MAX phases: a brief review
DR Hussein, KK Abbas… - … and Technology Journal, 2023 - iasj.net
Over the history of MAX phases, the MAX phases have been widely accepted by
researchers because of their distinctive features and its application. In the early 1960s …
researchers because of their distinctive features and its application. In the early 1960s …
The Rise of 212 MAX Phase Borides: DFT Insights into the Physical Properties of Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] for Thermomechanical Applications
In this article, ab initio calculations of unexplored Ti2PB2, Zr2PbB2, and Nb2AB2 [A= P, S]
were performed wherein Ti2PB2 along with its 211 boride phase Ti2PB was predicted for …
were performed wherein Ti2PB2 along with its 211 boride phase Ti2PB was predicted for …
Exploring the structural, elastic, phonon, optoelectronics, and thermoelectric properties of tetragonal complex metal hydride X2MgH4 (X= K, Rb, and Cs) compounds …
Ç Yamçıçıer - International Journal of Hydrogen Energy, 2023 - Elsevier
Hydrogen storage is of great interest to researchers due to its renewable and clean energy
properties. Therefore, there is a continuous search for innovative compounds that can …
properties. Therefore, there is a continuous search for innovative compounds that can …
[HTML][HTML] A comprehensive exploration of the physical properties of M2GaB (M= Ti, Zr, Mo, Hf) through DFT method
Abstract The M 2 GaB (M= Ti, Zr, Mo, Hf) MAX phase borides were investigated in the
present study. We have calculated the fracture toughness, brittleness index, acoustic …
present study. We have calculated the fracture toughness, brittleness index, acoustic …
First-principles insights into structural stability, elastic anisotropies, mechanical and thermodynamic properties of the Hf2GeX (X= C, N, and B) 211 MAX phases
M Rougab, A Gueddouh - Journal of Physics and Chemistry of Solids, 2023 - Elsevier
Through a first-principles investigation, we demonstrate the thermodynamic, dynamic, and
mechanical stability of Hf 2 GeC, Hf 2 GeN, and the new possible Hf 2 GeB MAX phase by …
mechanical stability of Hf 2 GeC, Hf 2 GeN, and the new possible Hf 2 GeB MAX phase by …
[HTML][HTML] DFT based comparative analysis of the physical properties of some binary transition metal carbides XC (X= Nb, Ta, Ti)
Binary metallic carbides belong to technologically prominent class of compounds. Present
work theoretically explores the structural, mechanical, optoelectronic, and some thermal …
work theoretically explores the structural, mechanical, optoelectronic, and some thermal …
DFT insights into the new Hf-based chalcogenide MAX phase Hf2SeC
MA Ali, MW Qureshi - Vacuum, 2022 - Elsevier
The physical characteristics of the novel chalcogenide MAX phase Hf 2 SeC have been
investigated using the DFT method. The obtained lattice constants and elastic constants (C …
investigated using the DFT method. The obtained lattice constants and elastic constants (C …