Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...

We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...

Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...

A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory ...

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the ...

We have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalized-gradient (GGA) apraximation. For the total energy calculation we ...

The lattice dynamical calculations have been performed on the L1(2)-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the ...

In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. ...