At an extreme environment, such as high-temperature and high-pressure, harmonic theory has obvious limitations, where the anharmonic effects are influential in determining bulk properties of the materials. In this regard, necessity for incorporating anharmonicity through vibrational contribution...

The structural and electronic properties of the recently synthesized ternary crystal Si<Subscript>2</Subscript>CN<Subscript>4</Subscript> are investigated by means of density functional calculations, in comparison with pure and C-defective β Si<Subscript>3</Subscript>N<Subscript>4</Subscript>. The theoretical equilibrium lattice parameters of Si<Subscript>2</Subscript>CN<Subscript>4</Subscript> well agree with experimental...</subscript></subscript></subscript></subscript></subscript></subscript>

The brittle and elastic properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the...

We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO<Subscript>2</Subscript> polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C<Subscript>ij</Subscript>), and the electronic band...</subscript></subscript>

Athermal elasticity for some ceramic materials (α-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>, SiC (α and β phases), TiO<Subscript>2 </Subscript>(rutile and anatase), hexagonal AlN and TiB<Subscript>2</Subscript>, cubic BN and CaF<Subscript>2</Subscript>, and monoclinic ZrO<Subscript>2</Subscript>) have been investigated via density functional theory. Energy-volume equation-of-state computations to obtain the zero...</subscript></subscript></subscript></subscript></subscript></subscript>

Since quasicrystals have positional and orientational long-range order, they are essentially anisotropic. However, the researches show that some physical properties of quasicrystals are isotropic. On the other hand, quasicrystals have additional phason degrees of freedom which can influence on...

We present here an investigation of the irradiation-induced swelling of SiC using Classical Molecular Dynamics simulations. Heavy ion irradiation has been assumed to affect the material in two steps: (a) creation of local atomic disorder, modeled by the introduction of extended amorphous areas...

The thermal and mechanical properties of Mg-Gd intermetallics MgGd, MgGd<Subscript>2</Subscript> and MgGd<Subscript>3</Subscript> are studied using a modified analytical embedded atom method. Calculated results agree well with the available experimental data and other theoretical results. The results on the elastic constants suggest that...</subscript></subscript>

We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of...

Using first-principles density functional calculations, the effect of high pressures, up to 20 GPa, on the structural and elastic properties of Zr<Subscript>2</Subscript>AlX and Ti<Subscript>2</Subscript>AlX, with X=C and N, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local...</subscript></subscript>