Lattice mechanical properties of noble and transition metals |
| |
Authors: | J K Baria |
| |
Institution: | (1) V.P. & R.P.T.P. Science College, Vallabh Vidyanagar, 388 120 Gujarat, India |
| |
Abstract: | A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the interatomic
interactions, phonon dispersion curves (inq and r-space analysis), phonon density of states, mode Grüneisen parameters, dynamical elastic constants (C
11,C
12 andC
44), bulk modulus (B), shear modulus (C′), deviation from Cauchy relation (C
12–C
44), Poisson’s ratio (σ), Young’s modulus (Y), behavior of phonon frequencies in the elastic limit independent of the direction (Y
1), limiting value in the 110] direction (Y
2), degree of elastic anisotropy (A), maximum frequencyω
max, mean frequency 〈ω〉, 〈ω
2〉1/2=(〈ω〉/〈ω
−1〉)1/2, fundamental frequency 〈ω
2〉, and propagation velocities of the elastic constants in Cu, Ag, Au, Ni, Pd, and Pt. The contribution of s-like electrons
is calculated in the second-order perturbation theory for the model potential while that of d-like electrons is taken into
account by introducing repulsive short-range Born-Mayer like term. Very recently proposed screening function due to Sarkar
et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever
possible. A good agreement between theoretical investigations and experimental findings has proved the ability of our model
potential for predicting a large number of physical properties of transition metals. |
| |
Keywords: | PACS" target="_blank">PACS 62 20 Dc 63 20 Dj 71 15 Dx |
本文献已被 SpringerLink 等数据库收录! |
|