Lattice dynamics of lithium: A pseudopotential approach

The phonon dispersion of lithium is reported using the model potential approach. One unknown parameter of the pseudopotential was adjusted to fit the observed vibration frequency at the zone boundary in the [110] direction. The agreement between theory and experiment is fair, in particular, reproducing the crossing of the longitudinal and the transverse branches along the [100] direction.     

Equation of state and thermodynamics of fcc transition metals: A pseudopotential approach

A simple pseudopotential model is used for the calculation of the phonon spectra at the equilibrium volume and under pressure. The model is based on the secondorder perturbation theory with the local pseudopotential acting on thes electrons while thed electrons contribution is simulated by the repulsive Born-Mayer interatomic potential. Pressure influence on the lattice properties was studied for small compressions (mode Grüneisen parameters) as well as for ultrahigh pressure (equation of state up to 1 TPa). Results of the lattice dynamics calculations were used for determining temperature dependence of the lattice heat capacity and of the macroscopic Grüneisen parameter. The Kohn anomaly at the small wave vectors obtained previously in palladium, platinum and rhodium affects strongly the temperature dependence at low temperature.     

Lattice dynamics of hcp metals

A lattice dynamical model for hcp metals has been developed which considers ion-ion interaction as a five-neighbour central pair potential and electron-ion interaction in a modified form of Bhatia's model. Complete account of the equilibrium of the hcp lattice including the effect of electron pressure has been considered and as a consequence two equilibrium conditions, necessary for the hcp structure, have been obtained and used in the study. Phonon dispersion curves for four hcp metals, Be, Mg, Y and Ho have been computed for two symmetry directions and a good agreement has been obtained with the neutron data. The results have also been compared with the use of the same model but with a single condition, reported earlier and show in general a significant improvement.     

Phase diagrams of transition metals and the pseudopotential method

Phase stability boundaries for transition metals are derived from the condition of electron spectrum degeneration with respect to an external field.     

Lattice location and trapping of hydrogen implanted in FCC metals

Hydrogen implantation in fcc metals is studied by ion-beam analysis methods. The lattice location and long-range migration are carried out after low-temperature implantation defects is found.     

A model pseudopotential for noble metals

A simple model pseudopotential has been proposed for noble metals and used to calculate the form factor, band gap, liquid metal resistivity and phonon dispersion curves for gold. A reasonably good agreement is found between the computed and experimental results.     

Lattice mechanical properties of noble and transition metals

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.     

Phonon dispersion in thorium: A pseudopotential approach

A one parameter model pseudopotential is used in investigating the phonon dispersion in thorium. A very good agreement has been obtained between theory and experiment, especially, in transverse branches. This is attributed to the removal of the discontinuity in the pseudopotential in r-space.     

Lattice dynamics and phase transition of NiTi alloy

We have performed detailed first-principles calculations to investigate the structural and lattice dynamical properties of NiTi alloy. The calculated static structures consist well with the experimental data and other theoretical results. With quasi harmonic approximation, the phase boundary between B19′ and BCO phases can be described as a five order polynomial $T=100?89.28P+296.75P^2?717.94P^3+734.62P^4?274.25P^5$. The change of vibrational entropy is $0.07k_B$/atom at the transition temperature 100 K under zero pressure.     

The effect of van der Waals-type interactions in metals: A pseudopotential model

A model has been developed for the long-range part of the ion-ion interaction of simple metallic many-particle systems. The investigation is based on the local pseudopotential theory. The essential point in the examination is the consideration of interactions of van der Waals-type in the determination of the direct ion-ion potential and the ion-electron pseudopotential. Numerical calculations performed for liquid rubidium near the melting point show that these interactions are distinctly reflected in the long-range part of the ion-ion potential. The reference potential used in the study had been calculated without parameters by means of the experimentally determined pair correlation function.     

Lattice dynamics of b.c.c. alkaline-earth metals: Barium

Summary The attractive short-range component of the interatomic potential screens the conventional Born-Mayer potential in the framework of the resonance pseudopotential model. The elastic constants are evaluated at the long-wavelength limit of the phonon spectrum and the obtained results are compared with previous experimental values. The numerical calculations show that the attractive component of the potential explains the soft modes in this body-centred cubic (b.c.c.) alkaline-earth metal barium.     

Lattice dynamics,electronic structure and electrical properties of simple metals

The actual interaction between ions in a metal is divided into the direct interaction of the ion cores and the ion-electron-ion interaction. The ion-electron-ion interaction is treated mathematically according to the Hartree-Fock approximation modified by a screened exchange potential. Since until now the bare ion potential is not known very accurately, the observed phonon frequencies were used to determine the pseudo-potential with the least squares method. Using this pseudo-potential, some electronic and electrical properties are calculated. Their good agreement with experimental results confirms the general correctness of the model pseudo-potential and screened ion basis for setting up the potential in a simple metal.     

A model pseudopotential and energy wave number characteristics of simple metals

A model pseudopotential for electron-ion interaction in simple metals is proposed. The screened form factors of the potential are presented for 25 simple metals. Using this model potential, the energy wave number characteristics for these metals are determined. For sodium, potassium and lead, the results are compared with the numbers obtained from the analysis of experimental phonon frequencies and other theoretical calculations.     

Lattice dynamics,electronic structure and electrical properties of simple metals

The Fourier transform of the effective electron-ion-potential of Pb has been determined from the measured phonon dispersion curves. For Rb and Cs, we used the elastic constants and the fact, that only the Coulomb interaction between the ions contributes significantly to the phonon frequencies of the lowest transverse [110]-branch. Using this model potential we calculated the distortions of the Fermi surface and the electrical resistivity.     

Interaction of rare gas atoms with metal surfaces: A pseudopotential approach

The pseudopotential formulation of the helium-metal surface interaction due to Harris and Liebsch has been generalized to treat the heavier rare gases. The atom-surface repulsion is calculated to first-order in the pseudopotential and is combined with a damped van der Waals interaction to produce the total physisorption potential. Reasonable results are obtained for all the rare gases considered, with a systematically increasing potential-well depth through the rare gas sequence. A single surface-atom model is also considered and its limitations discussed.     

Channel formation and multiplication in irradiated FCC metals: a 3D dislocation dynamics investigation

Our goal in this work is to investigate post-irradiation tensile deformation of FCC grains using 3D dislocation dynamics (DD) simulations. We focus on irradiation dose conditions where plastic strain is expected to localize into defect-depleted channels. Two DD simulation types are used for treating distinct space and time scale effects. Type-I simulations describe the formation of single dislocation channels at a high resolution (nm). Here, the irradiation-induced defects are described explicitly, in the form of prismatic dislocation loops. Type-II simulations are used to describe the channel multiplication process itself, i.e. at the grain scale (μm). This time, the irradiation-induced defects are treated in a simplified way, taking advantage of Type-I simulation results. Simulated channel spacing is found to depend on three main input parameters: the dose-dependent stress level, grain size and critical cross-slip stress. The results are rationalized in terms of a micro-model based on simple, finite-sized dislocation arrangements. The model is further validated by comparison with available experimental evidence.