Density functional theory is used together with classical statistical mechanical analyses to
investigate the thermodynamic stability of bulk crystalline LiO2, Li2O, and Li2O2 as a …

Lithium ion batteries are nowadays key devices for energy storage, and a great research
effort is under way to develop and apply new materials. Recently, new approaches have …

Rechargeable lithium–air batteries (LABs) are future substitutes for traditional lithium-ion
batteries. However, during charge/discharge cycles, due to the unstable interface between …

Pressure-dependent first-order phase transition, mechanical, elastic, and thermodynamical
properties of cubic zinc blende to rock-salt structures in 3 C silicon carbide (SiC) are …

The mechanical, electronic and thermodynamic properties of C14-type Mg 2 Ca Laves
phase under various pressure were investigated by means of first-principles calculations …

We investigate the structural, elastic, and electronic properties of rutile-type SnO2 by plane-
wave pseudopotential density functional theory method. The lattice constants, bulk modulus …

In this paper the elastic and thermodynamic properties of the cubic zinc-blende structure
BeS at different pressures and temperatures are investigated by using ab initio plane-wave …

The structural stability, electronic structures, elastic properties and thermodynamic
properties of the main binary phases Mg 17 Al 12, Al 2 Ca, Mg 2 Sn and Mg 2 Ca in Mg–Al …

The elastic constants and thermodynamic properties of diamond are investigated by using
the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the …

This paper studies the equilibrium structure parameters and the dependences of the elastic
properties on pressure for rutile TiO 2 by using the Cambridge Serial Total Energy Package …