First-principles calculations based on density functional theory (DFT) were employed to
explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides (Zr 2 …

The structural, mechanical and electronic properties of (TaNbHfTiZr) C high entropy carbide
are studied by using density functional theory in conjunction with special quasi-random …

First-principles calculations were used to estimate the anisotropic elastic and thermal
properties of Ti2lnX (X= C, N) and Zr2lnX (X= C, N) M2AX phases. The crystals' elastic …

In this paper, the elastic properties, Debye temperatures, thermal conductivities, and sound
velocities of MBN nitrides are explained systematically by considering the first-principles …

As so far, the investigation and application of transition metal silicon-based materials have
attracted wide attention. Tantalum-based silicides are one of the most important silicon …

Calcium loo** has been recognized as a key technology for both CO 2 capture and
concentrated solar energy storage. The inert support is significant in improving the sintering …

The phase stability, elastic properties, fracture toughness, electronic structure and thermal
conductivity of Ni-doped η'-Cu 6 Sn 5 have been obtained using first-principles calculations …

The first principles method was used to investigate the elastic, electronic properties and
anisotropy of Manganese Borides (Mn-B) compounds. The convex hull of formation enthalpy …

In this work, the phase stability, elasticity, fracture toughness, electronic characteristics and
thermal conductivity of Ag-doped η′-Cu 6 Sn 5 were explored based on the first-principles …

The effects of the vacancies on the structural stability, elastic constants, elastic moduli, brittle-
to-ductile transition and electronic properties of Tantalum Silicide (TaSi 2) are investigated in …