[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 …
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 …
[HTML][HTML] Pressure dependence of structural, elastic, electronic, thermodynamic, and optical properties of van der Waals-type NaSn2P2 pnictide superconductor …
NaSn 2 P 2 is a recently discovered superconducting system belonging to a particular class
of materials with van der Waals (vdW) structure. There is enormous interest in vdW …
of materials with van der Waals (vdW) structure. There is enormous interest in vdW …
First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study
The ground state physical properties of the newly synthesized 312 MAX compound, Hf 3 AlC
2 have been investigated using the first-principles density functional theory (DFT). The …
2 have been investigated using the first-principles density functional theory (DFT). The …
[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 …
Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C
Mo 2 Ga 2 C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual
properties. To understand this unique MAX phase structure and promote possible future …
properties. To understand this unique MAX phase structure and promote possible future …
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 …
Recently synthesized (Zr1-xTix) 2AlC (0≤ x≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties
The effects of M atomic species mixing on the structural, elastic, electronic, and
thermodynamic properties of newly synthesized MAX phase (Zr 1-x Ti x) 2 AlC (0≤ x≤ 1) …
thermodynamic properties of newly synthesized MAX phase (Zr 1-x Ti x) 2 AlC (0≤ x≤ 1) …