Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

Tight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated

Interaction between point defects and edge dislocation in BCC iron

We present results of atomistic simulations of the interaction between self interstitial atoms and vacancies with edge dislocations in BCC iron. The calculations are carried out using molecular dynamics with an energy minimization scheme based on the quasi-Newton approach and use the Finnis-Sinclair interatomic potential for BCC iron developed by Ackland et al. Large anisotropy in the strain field of self interstitials is observed and it causes strong interaction with edge dislocations even when the defect is located on the dislocation glide plane. For vacancies, the relaxation volume is smaller and much more isotropic, which results in a far weaker interaction with the dislocation. A temperature dependent capture radius for vacancies and self interstitials is extracted from the simulations. The difference between the capture radii of vacancies and self interstitials is used to define the sink strength of the dislocation. Large deviations are observed from the predictions of elasticity based on treating point defects as isotropic dilatational centers. Further, the capture radius of edge dislocations in BCC iron is observed to be small and is of the order of l-3 nm for self interstitials

Chemistry and Materials Science 2004 Annual Report, Preview Edition

Thriving from change is a constant element at LLNL. Through our commitment to scientific accomplishments, we have met the challenges posed by our evolving missions in 2004. It is the scientific breakthroughs that substantiate our strategic directions. Investments based on our strategic directions are bearing fruit, as illustrated in this preview of the 2004 Annual Report. We describe how our science is built around a strategic plan with four organizing themes: {sm_bullet} Materials properties and performance under extreme conditions {sm_bullet} Chemistry under extreme conditions and chemical engineering in support of national-security programs {sm_bullet} Science supporting national objectives at the intersection of chemistry, materials science, and biology {sm_bullet} Applied nuclear science for human health and national security We are particularly pleased with achievements within the 'intersection of chemistry, materials science, and biology,' an emerging area of science that may reshape the landscape of our national-security mission. CMS continues to have an unambiguous role both as a technology leader and as a partner for all of the four theme areas. We look forward to expanding the frontiers of science and continuing our partnership with the worldwide scientific community, as we firmly respond to the changing environment with agility and flexibility

The effect of electronic energy loss on the dynamics of thermal spikes in Cu

We present results of a molecular dynamics simulation study of the effect of electron-ion interactions on the dynamics of the thermal spike in Cu. Interatomic forces are described with a modified embedded atom method potential. We show that the electron-ion interaction acts to reduce the lifetime of the thermal spike and therefore the amount of atomic rearrangement that takes place in energetic displacement cascades in Cu. The results point toward the important effect that inelastic energy losses might have on the dynamics of displacement cascades in the subcascade energy regime where the lifetime of the thermal spike is expected to exceed the electron-phonon coupling tim

Effect of ramp rate and annealing temperature on boron transient diffusion in implanted silicon: kinetic Monte Carlo simulations

We present results of recent kinetic Monte Carlo simulations of the effect of annealing time and ramp rate on boron transient enhanced diffusion (BTED) in low energy ion implanted silicon. The simulations use a database of defect and dopant energetics derived from first principle calculations. We discuss the complete atomistic details of defect and dopant clustering during the anneals, and the dependence of boron TED on ramp rate. The simulations provide a complete time history of the evolution of the active boron fraction during the anneal for a wide variety of conditions. We also studied the lateral spreading of the boron during the annealing for two different conditions, furnace anneal and ramp anneal

Modeling of ion implantation and diffusion in Si

Classical molecular dynamics simulations are used to study damage produced during implantation of semiconductors with different ion masses and energies between 1-25 keV. The time scale for these simulations is only on the order of ns, and therefore problems like transient enhanced diffusion of dopants or formation of extended defects can not be studied with these models. Monte Carlo simulations, including as input the results obtained from molecular dynamics calculations, are used to extend the simulation time, and in particular, to study processes like ion implantation and defects diffusion in semiconductors. As an example, we show results for diffusion of the damage produced by implantation of Si with 5 keV Xe ions at low doses. Results of the simulations are compared with experiments in order to validate the model

Dislocation-Stacking Fault Tetrahedron Interactions in Cu

In copper and other face centered cubic metals, high-energy particle irradiation produces hardening and shear localization. Post-irradiatio

Computer simulation of the effect of copper on defect production and damage evolution in ferritic steels

It has long been noticed that the effect of Cu solute atoms is important for the microstructural evolution of ferritic pressure vessel steels under neutron irradiation conditions. Despite the low concentration of Cu in steel, Cu precipitates form inside the a-Fe surrounding matrix and by impeding free dislocation motion considerably contribute to the hardening of the material. It has been suggested that Cu-rich clusters and combined Cu solute atoms-defect clusters that may act as initiating structures of further precipitates nucleate during annealing of displacement cascades. In order to assess the importance of the different mechanisms taking place during collision events in the formation and later evolution of these structures, a detailed Molecular Dynamics (MD) analysis of displacement cascades in a Fe-1.3% at. Cu binary alloy has been carried out. Cascade energies ranging from 1 to 20 keV have been simulated at temperatures of 100 and 600 K using the MDCASK code, in which the Ackland-Finnis-Sinclair many-body interatomic potential has been implemented. The behavior of metastable Cu self-interstitial atoms (SIAs) in the form of mixed Fe-Cu features is studied as well as their impact on the resulting defect structures. It is observed that above 300 K generated Cu SIAs undergo recombination with no substantial effect on the after-cascade microstructure while at 100 K Cu SIAs remain sessile and exhibit a considerable binding to interstitial and vacancy clusters, Finally, the effect that the production of vacancies via collision cascades may have on the self-diffusion of Cu solute atoms is quantitatively addressed by means of determining diffusion coefficients for Cu atoms under different microstructural conditions