An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated...

The density function perturbation theory (DFPT) is employed to study the linear thermal expansion and heat capacity at constant pressure (with the quasiharmonic approximation) for wurtzite GaN. The calculated results of linear thermal expansion coefficient and heat capacity at constant pressure...

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...