Anti-perovskite material is a new functional material with excellent hydrogen storage and
energy storage, which has great potential for reverse expansion. In this paper, the structural …

In the search for high-stiffness and damage-tolerant materials, Fe-based A3BX carbide and
nitride anti-perovskites were studied using first-principles calculations. These perovskites …

Intermetallic compounds (IMCs) generated by direct laser welding of aluminum and steel
decrease the strength of the joint. To evaluate the effect of alloying elements on the …

The crystal stability, mechanical, electronic and thermodynamic properties of Ir 3 Nb at high
pressures and high temperatures were systematically investigated by first-principles …

We have employed the first-principles calculations and quasi-harmonic Debye model to
investigate the effect of the pressure on anisotropic elasticity and thermodynamic properties …

By adding B4C and vanadium to Ni45-Cr3C2 powder in a moderate proportion, it is found
that B4C will decompose into elements B and C during laser cladding, and the lattice …

The periodic layered structures (PLSs) have been confirmed to be formed as the Fe–Cr–B
cast steels containing about 3.0 wt% B were dipped into Al melt. However, there was no …

The development of new metal hydrides depends mainly on the design and theoretical
exploration of these materials. Using density functional theory is an effective method to …

Energy storage material development is primarily dependent on their design and theoretical
exploration. Using density functional theory is a good way to achieve this goal. To do this …

In this study, we performed a quantum mechanical examination of thermodynamic,
structural, elastic, and magnetic properties of single-phase ferromagnetic Fe 2 CoAl with a …