Atomistic simulation of diffuse x-ray scattering from defects in solids

Nordlund, K.; Partyka, P.; Averback, Robert S; Robinson, Ian; Ehrhart, P.

doi:10.1063/1.1287525

Cited by 24 publications

(23 citation statements)

References 46 publications

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“…12,13 Also the widths we observe are well in line with the previously reported values of about 4-8 nm under similar implantation conditions. 3,6,10,25 This means that even in samples with a mixture of the 311 and other defects, one can expect to be able to characterize the 311 defects without a signal overlap with other defect types. As described above, the background is very low and featureless in this region of reciprocal space.…”

Section: Discussionmentioning

confidence: 99%

Measurement of Si 311 defect properties using x-ray scattering

Nordlund

Metzger

Malachias

et al. 2005

Journal of Applied Physics

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Articles you may be interested inLattice strain of hydrogen-implanted silicon: Correlation between X-ray scattering analysis and ab-initio simulations J. Appl. Phys. 113, 153511 (2013); 10.1063/1.4800538Quantitative study of hydrogen-implantation-induced cavities in silicon by grazing incidence small angle x-ray scattering Diffuse x-ray scattering and transmission electron microscopy study of defects in antimony-implanted silicon J. Appl. Phys. 95, 3968 (2004); 10.1063/1.1666975 X-ray analysis of temperature induced defect structures in boron implanted siliconThe 311 defects play a crucial role in the damage healing and dopant redistribution which occurs during the annealing of an ion-beam-doped Si. Using grazing-incidence x-ray scattering we measure the type, length, and width of the 311 defects created with different annealing times. In particular, we show that measurements around ͑1.3 1.3 0͒ in reciprocal space can be used to determine all these quantities without the need for pristine reference samples. The results agree well with computer simulation predictions and transmission-electron-microscopy measurements, demonstrating that x-ray methods can be used as a nondestructive, rapid method to characterize the 311 defects.

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Section: Discussionmentioning

confidence: 99%

Measurement of Si 311 defect properties using x-ray scattering

Nordlund

Metzger

Malachias

et al. 2005

Journal of Applied Physics

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“…Equations similar to (4) have been extensively explored in connection with the treatment of elastic fields of point defects on the nano-scale [7,27,33,34]. However, as the form of equation (4) suggests, there is no specific spatial scale at which it should be applied, as elastic fields have no intrinsic spatial scale associated with them.…”

Section: General Methodologymentioning

confidence: 99%

“…The defect clusters introduce both compressive and rarefactive stresses. Yellow isosurfaces show the region where atoms contribute Tr(P) = +0.15 eV per atom to the dipole tensor (compressive stress), blue isosurfaces where Tr(P) = −0.05 eV per atom (rarefactive) computed using equation (34). Details of these simulations are given in the text and table 6.…”

Section: The Dipole Tensor For a Large Complex Defectmentioning

confidence: 99%

A multi-scale model for stresses, strains and swelling of reactor components under irradiation

et al. 2018

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Predicting strains, stresses and swelling in nuclear power plant components exposed to irradiation directly from the observed or computed defect and dislocation microstructure is a fundamental problem of fusion power plant design that has so far eluded a practical solution. We develop a model, free from parameters not accessible to direct evaluation or observation, that is able to provide estimates for irradiation-induced stresses and strains on a macroscopic scale, using information about the distribution of radiation defects produced by high-energy neutrons in the microstructure of materials. The model exploits the fact that elasticity equations involve no characteristic spatial scale, and hence admit a mathematical treatment that is an extension to that developed for the evaluation of elastic fields of defects on the nanoscale. In the analysis given below we use, as input, the radiation defect structure data derived from ab initio density functional calculations and large-scale molecular dynamics simulations of high-energy collision cascades. We show that strains, stresses and swelling can be evaluated using either integral equations, where the source function is given by the density of relaxation volumes of defects, or they can be computed from heterogeneous partial differential equations for the components of the stress tensor, where the density of body forces is proportional to the gradient of the density of relaxation volumes of defects. We perform a case study where strains and stresses are evaluated analytically and exactly, and develop a general finite element method implementation of the method, applicable to a broad range of predictive simulations of strains and stresses induced by irradiation in materials and components of any geometry in fission or fusion nuclear power plants.

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“…by using the conjugate gradient method [41]. The local strain at each atom is then calculated from the relative difference between the deformed (simulated) atomic bonds and those of a strain-free crystal.…”

Section: Keating Valence Force Field Potentialmentioning

confidence: 99%

Theory of the electronic structure and carrier dynamics of strain-induced (Ga, In)As quantum dots

Boxberg

Tulkki

2007

Rep. Prog. Phys.

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Strain-induced quantum dots (SIQD) confine electrons and holes to a lateral potential minimum within a near-surface quantum well (QW). The potential minimum is located in the QW below a nanometre-sized stressor crystal grown on top of the QW. SIQD exhibit well-resolved and prominently atomic-like optical spectra, making them ideal for experimental and theoretical studies of mesoscopic phenomena in semiconductor nanocrystals.In this report we review the theory of strain-induced confinement, electronic structure, photonics and carrier relaxation dynamics in SIQD. The theoretical results are compared with available experimental data. Electronic structure calculations are mainly performed using the multiband envelope function approach. Many-body effects are discussed using a direct diagonalization method, albeit, for the sake of computational feasibility, within a two-band model.The QD carrier dynamics are discussed in terms of a master equation model, which accounts for the details of the electronic structure as well as the leading photon, phonon and Coulomb interaction processes. We also discuss the quantum confined Stark effect, the Zeeman splitting and the formation of Landau levels in external fields. Finally, we review a recent theory of the cooling of radiative QD excitons by THz radiation. In particular we discuss the resonance charge transfer of holes between piezoelectric trap states and the deformation potential minima. The agreement between the theory and experiment is fair throughout, but calls for further investigations.

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Atomistic simulation of diffuse x-ray scattering from defects in solids

Cited by 24 publications

References 46 publications

Measurement of Si 311 defect properties using x-ray scattering

Measurement of Si 311 defect properties using x-ray scattering

A multi-scale model for stresses, strains and swelling of reactor components under irradiation

Theory of the electronic structure and carrier dynamics of strain-induced (Ga, In)As quantum dots

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