[HTML][HTML] Physical properties of new MAX phase borides M2SB (M= Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M= Zr, Hf and Nb) …
In this article, a detailed study of the recently synthesized MAX phase borides M 2 SB (M= Zr,
Hf and Nb) has been performed via first principles technique. Investigation of mechanical …
Hf and Nb) has been performed via first principles technique. Investigation of mechanical …
Ternary boride Hf3PB4: Insights into the physical properties of the hardest possible boride MAX phase
We have carried out a first-principles investigation of mechanical, electronic, thermodynamic
and optical properties of the recently predicted thermodynamically stable MAX phase boride …
and optical properties of the recently predicted thermodynamically stable MAX phase boride …
Structural, elastic, electronic, bonding, and optical properties of topological CaSn3 semimetal
In recent days, topological semimetals have become an active branch of materials research.
The topological Weyl semimetal CaSn 3, belonging to the AuCu 3 type cubic structure, is an …
The topological Weyl semimetal CaSn 3, belonging to the AuCu 3 type cubic structure, is an …
DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A= In, Sn)
Abstract 212 MAX phase borides are new additions to the MAX phase family with enhanced
thermo-mechanical properties. In this article, first-principles calculations have been carried …
thermo-mechanical properties. In this article, first-principles calculations have been carried …
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 …
[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 …
Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: a first principles investigation
BaPd 2 As 2, belonging to the 122 pnictide group, is an iron-free layered transition metal
arsenide which exhibits superconductivity at low temperature when realized in the ThCr 2 Si …
arsenide which exhibits superconductivity at low temperature when realized in the ThCr 2 Si …
Recently synthesized (Ti 1− x Mo x) 2 AlC (0≤ x≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio …
The structural, electronic, mechanical and thermodynamic properties of (Ti1− xMox) 2AlC
(0≤ x≤ 0.20) were explored using density functional theory. The obtained lattice constants …
(0≤ x≤ 0.20) were explored using density functional theory. The obtained lattice constants …
[HTML][HTML] First-principles insights into mechanical, optoelectronic, and thermo-physical properties of transition metal dichalcogenides ZrX2 (X= S, Se, and Te)
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds.
We have explored the structural, elastic, bonding, optoelectronic, and some thermo-physical …
We have explored the structural, elastic, bonding, optoelectronic, and some thermo-physical …
Ab initio approach to the elastic, electronic, and optical properties of MoTe2 topological Weyl semimetal
Abstract The topological Weyl semimetal MoTe 2, in the orthorhombic phase, is an important
system to study both from the point of view of fundamental physics and potential …
system to study both from the point of view of fundamental physics and potential …