The strain field due to body centered substitutional transition metal impurities in Ni and Pd metals are investigated. The calculations are carried out in the discrete lattice model of the metal using Kanzaki lattice static method. The effective ion-ion interaction potential due to Wills and Harrison is used to evaluate dynamical matrix and the impurity-induced forces. The results for atomic displacements due to 3d, 4d and 5d impurities (Fe, Co, Cu, Nb, Mo, Pd, Pt and Au) in Ni and (Fe, Co, Cu, Ni, Nb, Mo, Pt and Au) impurities in Pd are given up to 25 NN’s of impurity and these are compared with the available experimental data. The maximum displacements of 4.6% and 3.8% of 1NN distance are found for NiNb and PdNb alloys respectively, while the minimum displacements of 0.63% and 0.23% of 1NN distance are found for NiFe and PdFe alloys respectively. Except for Cu, the atomic displacements are found to be proportional to the core radii and d state radius. The relaxation energies for 3d impurities are found less than those for 4d and 5d impurities in Ni and Pd metals. Therefore, 3d impurities may easily be solvable in these metals.

The embedded-atom method have been applied to study the strain field produced by the self-interstitial impurity at the octahedral site in Ni. The calculation have been carried out consistently on the basis of discrete lattice theory, using Kanzaki method. The atomic force constants are evaluated using Wills and Harrison interatomic potential. The dynamical matrix and external force are evaluated considering the interaction up to first nearest neighbors. The atomic displacements are tabulated up to 20NN’s. These displacements are of oscillatory nature and of decreasing magnitude with NN’s distance. The physical properties such as self-interstitial formation energy and volume change calculated using atomic displacements are in accordance with the earlier studies.

The Born-von Karman model is used to calculate phonon density of states (DOS) of nanocrystalline bcc Fe. It is found that there is an anisotropic stiffening in the interatomic force constants and hence there is shrinking in the nearest-neighbour distances in the nanophase. This leads to additional vibrational modes above the bulk phonons near the bottom of the phonon band. It is found that the high energy phonon modes of nanophase Fe are the surface modes. The calculated phonon DOS closely agree with the experimental data except a peak at 37 meV. The calculated phonon dispersion relations are also compared with those of the bulk phonons and anomalous behaviour is discussed in detail. The specific heat in nanophase enhances as compared to bulk phase at low temperatures and the calculated Debye temperature Θ_D agrees with the experimental results. It is predicted that the nanocrystalline Fe may consist of about 14 GPa pressure

The problem of hydrogen diffusion in hydrogenated amorphous silicon (a-Si:H) is studied semiclassically. It is found that the local hydrogen concentration fluctuations-induced extra potential wells, if intense enough, lead to the localized electronic states in a-Si:H. These localized states are metastable. The trapping of electrons and holes in these states leads to the electrical degradation of the material. These states also act as recombination centers for photo-generated carriers (electrons and holes) which in turn may excite a hydrogen atom from a nearby Si-H bond and breaks the weak (strained) Si-Si bond thereby apparently enhancing the hydrogen diffusion and increasing the light-induced dangling bonds.

We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts. We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta- and W-based dilute alloys. The atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.

The density functional theory (DFT) is used to study the atomic interactions in transition metal-based interstitial alloys. The strain field is calculated in the discrete lattice model using Kanzaki method. The total energy and hence atomic forces between interstitial hydrogen and transition metal hosts are calculated using DFT. The norm-conserving pseudopotentials for H, Cu and Pd are generated self-consistently. The dynamical matrices are evaluated considering interaction up to first nearest neighbors whereas impurity-induced forces are calculated with M₃₂H shell (where M = Cu and Pd). The atomic displacements produced by interstitial hydrogen at the octahedral site in Cu and Pd show displacements of $7.36$% and $4.3$% of the first nearest neighbors respectively. Both Cu and Pd lattices show lattice expansion due to the presence of hydrogen and the obtained average lattice expansion $\Delta V /V = 0.177$ for Cu and 0.145 for Pd.

The phenomenon of proton emission is treated as a process of asymmetric fission through a one-dimensional potential barrier developed due to combined effects of the Coulomb potential, centrifugal potential and various renormalization processes. The barrier is simulated to an asymmetric, smooth and analytically solvable potential with adjustable depth, shape and range. The half-lives of proton emitters in the mass range $A = 105-171$ have been calculated using exact expression for the transmission coefficients. Good agreement with the experimental data is obtained by the adjustment of just one parameter in all the cases.

Half-lives for alpha radioactivity from proton-rich even Pb isotopes in the range $A = 182–202$ have been calculated using the unified fission-like approach. The geometrical shape of the potential barrier is parametrized in terms of a highly versatile, asymmetric and analytically solvable form of potential based on Ginnochio’s potential. Good agreement with the experimental data has been obtained with the variation of just one parameter. Half-lives of three unknown alpha emitters in the neutron-deficient Pb chain (¹⁹⁸Pb, ²⁰⁰Pb and ²⁰⁴Pb) have been predicted. The exact expression for the transmission coefficient has been compared with those obtained from WKB approximation method for symmetric Eckart potential.

Meyer–Neldel (MN) formula for DC conductivity ($\sigma_{\text{DC}}$) of chalcogenide glasses is obtained using extended pair model and random free energy barriers. The integral equations for DC hopping conductivity and external conductance are solved by iterative procedure. It is found that MN energy ($\Delta E_{\text{MN}}$) originates from temperature-induced configurational and electronic disorders. Single polaron-correlated barrier hopping model is used to calculate $\sigma_{\text{DC}}$ and the experimental data of Se, As₂S₃, As₂Se₃ and As₂Te₃ are explained. The variation of attempt frequency $\upsilon_0$ and $\Delta E_{\text{MN}}$ with parameter $(r/a)$, where 𝑟 is the intersite separation and 𝑎 is the radius of localized states, is also studied. It is found that $\upsilon_0$ and $\Delta E_{\text{MN}}$ decrease with increase of $(r/a)$, and $\Delta E_{\text{MN}}$ may not be present for low density of defects.