The impurity-induced charge density in jellium is calculated by solving the Schrödinger equation self-consistently. The resulting phase shifts have been used to estimate the value of residual resistivity for dilute Zr-H system, which comes out to be 0.50 µΘ cm/at.%. An alternative form of one-parameter-screened Coulomb potential, which is more suitable than the customary Thomas-Fermi potential, is suggested. The calculated self-energy by using new potential is found close to its value obtained by Darbyet al.

Diffusion-vibration theory of melting (Sharmaet al 1991) has been extended to study the variation in the melting temperature of mixed ionic crystals with concentration. The melting temperature varies non-linearly with concentration in the KCl_xBr_1−x, RbCl_xBr_1−x, K_xRb_1−xBr and NaCl_xBr_1−x mixed alkali halides and shows a sharp increase in melting temperature for values ofx>0.5 which is in good agreement with the experimental values. This behaviour has been explained on the basis of present propounded theory.

The electronic structure of hydrogen and muonium in simple metals is investigated. The spherical solid model potential is used for the discrete lattice and the Blatt correction for lattice dilation. The proton and muon are kept at the octahedral sites in the fcc and hcp lattices and self-consistent non-linear screening calculations are carried out. The scattering phase shifts, electronic charge density, effective impurity potential, self-energy, charge transfer, residual resistivity and Knight shift are calculated. The spherical solid potential changes the scattering character of impurity. The phase shifts are found slowly converging. The scattering is more prominent in Al than in Mg and Cu. The virtual bound states of proton and muon are favoured in all the three metals. The calculated value of residual resistivity for CuH is in good agreement with the experimental value. The results for Knight shift forμ⁺ in Cu and Mg are in reasonable agreement with the experimental values while those forμ⁺ in Al are lower than the experimental value. The analytical expressions for effective impurity potential and electronic charge density are suggested.

The electronic structure of substitutional non-magnetic impurities Cu, Ag, Cd, Mg, Zn, Ga, In, Ge, Si and Sn in Al is studied using density functional theory. A simple physical model is proposed to calculate the effective charges on impurities in trivalent metal Al. A linear relation is found between the effective charges on impurities and impurity vacancy capture radii. The spherical solid model (SSM) is used to account for discrete nature of the host. The impurity-induced change in charge density, scattering phase shifts, host-impurity potential, residual resistivity and impurity self-energy are calculated. Higher order scattering phase shifts are found significant and the host-impurity potential is found proportional to effective charge on impurity in its vicinity. The self-consistently calculated potential is used to calculate the electric field gradients (EFGs) at the first and second nearest neighbours (1NNs, 2NNs) of impurity. The calculated values are in agreement with the experimental results.

Kanzaki lattice static method is used to calculate the atomic displacements due to substitutional impurities in 3d (Cr) and 4d (Nb, Mo) metals. Wills and Harrison interatomic potential is used to calculate dynamical matrix and the impurity-induced forces up to second nearest neighbors. The calculated atomic displacements for 3d, 4d and 5d impurities in Cr (V, Mn, Fe, Ni, Nb, Mo, Ta and W), Nb (V, Cr, Mn, Fe, Zr, Mo, Ta and W) and Mo (V, Cr, Mn, Fe, Zr, Nb, Ta and W) are tabulated up to 10 NN’s. The strain field due to 3d impurities is least in Cr metal while it is larger in Nb and Mo metals. For 4d and 5d impurities the strain is larger in Cr metal than in Nb and Mo hosts. Similar trend is found for relaxation energies also.