The properties of self-interstitials and vacancies in the noble metals Cu, Ag Au were calculated using interatomic potentials derived entirely from first principles. Self-interstitials found to be stable (100) dumbbell (or split) configuration. Their formation migration energies 2.61, 2.20, 3.81 0.11, 0.07 0.11 eV for Au, respectively. On other hand, respective vacancy 1.42, 1.37, 2.75, 0.82, 0.54 0.71 eV. Good agreement between present theoretical predictions experimental measurements was...

The authors have examined the usefulness of Dagens, Rasolt and Taylor (DRT) interionic potential (1975) for calculating disorder defect properties in Al from point view a molecular dynamics (MD) computer simulation. problem was complicated by strong long-range oscillations present careful attention paid to this detail. confirmed that low-temperature phonons generated MD program agreed very well with quasi-harmonic DRT then proceeded generate high-temperature phonons. They also calculated...

The molecular dynamics technique has been used, in conjunction with the interionic potentials of Dagens et al. (1975), to study stability, configuration, binding, and induced migration mixed dumbbells an irradiated Al-Zn alloy. For purpose comparisons, self-interstitials pure Al were also investigated. Al-Al interactions described by pair which extended ninth-neighbour distances. Both self-interstitial dumbbell found be stable (100) configuration. formation energy is 2.89 eV mixed-dumbbell...

For pt.I see ibid., vol.10, p.2359 (1980). The stable configurations and binding energies of interstitial-solute complexes in Al-Be, Al-Ca, Al-K, Al-Li Al-Mg alloys were calculated using the molecular dynamics technique conjunction with interatomic potentials derived from first principles. most these do not have same symmetry. In Al-Be alloys, solutes are close to octahedral sites, but displaced (100) (111) directions respectively; resulting 0.89 1.75 eV. type b first-neighbor Al-Ca...

The rate theory of irradiation effects in crystalline solids rests on a set two ordinary differential equations which, for each type point defect (vacancy and self-interstitial), describe the balance between production defects one hand their annihilation other. latter process occurs either by mutual recombination, bimolecular reaction, or elimination sinks, first-order reaction. is proportional to concentration times diffusion coefficient geometrical factor, ``sink strength.'' classical...

Abstract JERK is a Kinetic Monte Carlo model which aims at describing the evolution of materials under irradiation over large time and length scales. The calculated by collecting only those events actually modify objects making up microstructure (defect clusters, various complexes, dislocations), sampling their probability occurrence, deciding in view chosen delays whether will take place or not within given interval. details atomic transport are ignored jumps mobile species bunched into...

Calculations were carried out for the properties of multiple vacancies and interstitials in Cu Ag using molecular dynamics technique conjunction with interatomic potentials derived from first principles. The most stable configurations energies formation binding defect clusters as well mechanisms migration divacancies di-interstitials are reported. theoretical results compared available experimental observations previous calculations based on short-range empirical potentials.

Abstract Using computer simulation by the molecular dynamics technique, we have shown persistence of phenomenon focused atomic collisions in a large range temperature up to 0–3 Tm copper. On other hand, investigated different processes which sub-threshold can induce vacancy migration. A quantitative model relating induced migration flux density, direction and energy incident particles has been developed. For example an electron irradiation, it is found that jump frequency depends notably on...

Abstract Un nouveau mécanisme de diffusion des ions et atomes dans les solides à haute température a été découvert partir simulations par la dynamique moléculaire. Il consiste en un cycle sauts remplacement atomique initié l'apparition d'une paire Frenkel instable. Ce pourrait intervenir où mobilité est suffisamment élevée (diffusion superconducteurs ioniques certains métaux cubiques centrés) ou accélerée I'irradiation. suggère même temps processus création défauts d'équilibre cristallins...

Abstract Radiation damage in α-iron has been investigated by molecular dynamics simulations using an embedded atom type many-body potential (EAM). Defect production and clustering were studied high energy (up to 10 keV) displacement cascades as well the influence of lattice temperature on these results. A local approach was developed measure physical parameters, crystalline order or distribution kinetic energy, selected cells initially subdivided crystal during cascade evolution. The...

For pt.II see ibid., vol.11, p.2231 (1981). The stable configurations and binding energies of interstitial-solute complexes in irradiated dilute Al-Cu, Al-Ag Al-Au alloys were calculated using interatomic potentials derived from first principles. interactions between the host lattice atoms governed by Al potential Dagens et al. (1975), while host-solute described pair determined via recent resonant-model-potential theory (1976, 1977). It was found that all three noble-metal solutes-Cu, Ag,...

Abstract Molecular dynamics was used to investigate defect production induced by displacement cascades in ordered intermetallic alloys NiAl and Ni3Al. The composite potentials obtained from the embedded atom (EAM) universal function of Biersack Ziegler were used. number point defects their final structure produced investigated compared with standard NRT prediction. Crystalline structure, atomic mixing chemical disordering also studied during evolution cascades, measuring characteristic...

Abstract Molecular-dynamics computer simulations have been used intensively over the last two decades in conjunction with interatomic forces to study defects and disorder condensed matter. In this paper, I discuss different types of molecular-dynamics technique developed recently examine usefulness potentials for calculating defect properties metals from point view simulation. illustrate applications by some important results obtained diffusion.