The formation possibility of a new (Zr 0.25 Nb 0.25 Ti 0.25 V 0.25) C high-entropy ceramics
(ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis …

The formation possibility of (Hf0. 2Zr0. 2Ta0. 2Nb0. 2Ti0. 2) C high‐entropy ceramic (HHC‐
1) was first analyzed by the first‐principles calculations, and then, it was successfully …

The exchange-correlation functionals of the generalized gradient approximation (GGA) are
still the most used for the calculations of the geometry and electronic structure of solids. The …

Starting from first-principles projector-augmented wave method, finite temperature
thermodynamic properties of Ni and Ni3Al, including thermal expansion coefficient, bulk …

Nitride-based coatings are nowadays widely studied both from fundamental and
technological point of views due to their unique physical and mechanical properties. Among …

There is significant interest in improving the performance of batteries to increase
electrification of transportation and aviation. Recently, performance improvements have …

The elastic and thermodynamic properties of novel high entropy carbide (HfTaZrTi) C and
(HfTaZrNb) C are studied within density functional theory framework, adopting special quasi …

The first principles calculations based on density functional theory (DFT) were adopted to
investigate the stability, elastic constants, chemical bonding, Debye temperature and …

We propose a novel strengthening strategy that involves the introduction of a high-entropy
nanoscale phase (HENP) and semicoherent refractory nanoparticle into the A 2 matrix of an …

Based on density functional theory calculation in conjunction with quasi-harmonic Debye-
Grüneisen model, thermodynamic properties of (TaNbHfTiZr) C and (TaNbHfTiZr) N are …