Monte Carlo study of Si(111) homoepitaxy

An attempt is made to simulate the homoepitaxial growth of a Si(111) surface by the kinetic Monte Carlo method in which the standard Solid-on-Solid model and the planar model of the (7x7) surface reconstruction are used in combination. By taking account of surface reconstructions as well as atomic deposition and migrations, it is shown that the effect of a coorparative stacking transformation is necessary for a layer growth.Comment: 4 pages, 5 figures. For Fig.1 of this article, please see Fig.2 of Phys.Rev. B56, 3583 (1997). To appear in Phys.Rev.B. (June 1998

Magic Islands and Barriers to Attachment: A Si/Si(111)7x7 Growth Model

Surface reconstructions can drastically modify growth kinetics during initial stages of epitaxial growth as well as during the process of surface equilibration after termination of growth. We investigate the effect of activation barriers hindering attachment of material to existing islands on the density and size distribution of islands in a model of homoepitaxial growth on Si(111)7x7 reconstructed surface. An unusual distribution of island sizes peaked around "magic" sizes and a steep dependence of the island density on the growth rate are observed. "Magic" islands (of a different shape as compared to those obtained during growth) are observed also during surface equilibration.Comment: 4 pages including 5 figures, REVTeX, submitted to Physical Review

The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study

Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface suggested by quantum chemistry calculations on small clusters, these findings question our general understanding of electronic correlations at surfaces and its proper description within density functional theory. We present quantum Monte Carlo calculations on large cluster models of the symmetric and buckled surface, and conclude that buckling remains energetically more favorable even when the present-day best treatment of electronic correlation is employed.Comment: 5 pages, Revtex, 10 figure

Validation of 3D neutronic-thermalhydraulic coupled codes RELAP5/PARCSv2.7 and TRACEv5.0P3/PARCSv3.0 against a PWR control rod drop transient

[EN] In nuclear safety field, neutronic and thermalhydraulic codes performance is an important issue. New capabilities implementation, as well as models and tools improvements are a significant part of the community effort in looking for better Nuclear Power Plants (NPP) designs. A procedure to analyze the PWR response to local deviations on neutronic or thermalhydraulic parameters is being developed. This procedure includes the simulation of Incore and Excore neutron flux detectors signals. A control rod drop real plant transient is used to validate the used codes and their new capabilities. Cross-section data are obtained by means of the SIMTAB methodology. Detailed thermalhydraulic models were developed: RELAP5 and TRACE models simulate three different azimuthal zones. Besides, TRACE model is performed with a fully 3D core, thus, the cross-flow can be obtained. A cartesian vessel represents the fuel assemblies and a cylindrical vessel the bypass and downcomer. Simulated detectors signals are obtained and compared with the real data collected during a control rod drop trial at a PWR NPP and also with data obtained with SIMULATE-3K code.The authors would like to acknowledge the economic support provided by Centrales Nucleares Almaraz-Trillo (CNAT) and IBERDROLA Ingeniería y Construcción (Iberinco) for the realization of this work, and express their great appreciation to Arturo López, Juan Antonio Bermejo and Alberto Ortego for their valuable collaboration and their willingness to develop this work. This work has also been supported by the Spanish Ministerio de Economía y Competitividad, through the projects NUC-MULTPHYS (ENE2012-34585) and VALIUN-3D (ENE2011-22823), and the Generalitat Valenciana (GVA), through the project PROMETEO II/2014/008.Garcia-Fenoll, M.; Mesado Melia, C.; Barrachina, T.; Miró Herrero, R.; Verdú Martín, GJ.; Bermejo, JA.; López, A.... (2017). Validation of 3D neutronic-thermalhydraulic coupled codes RELAP5/PARCSv2.7 and TRACEv5.0P3/PARCSv3.0 against a PWR control rod drop transient. Journal of Nuclear Science and Technology. 54(8):908-919. https://doi.org/10.1080/00223131.2017.1329035S90891954

T-4 SITE ADSORPTION OF TL ATOMS IN A SI(111)-(1 X 1)-TL STRUCTURE, DETERMINED BY LOW-ENERGY ELECTRON DIFFRACTION ANALYSIS

A (1 x 1) structure formed on Si(111)7 x 7 by thallium (Tl) atom deposition and subsequent annealing has been determined by tensor low-energy electron diffraction (LEED) analysis. Six adsorption sites of Tl atoms on a bulk-truncated surface were examined. The on-top site adsorption of Tl, which was previously deduced from scanning tunneling microscopy images and attributed to the monovalent nature of Tl, is excluded in this LEED analysis. it is concluded that the T-4 site is the most optimal. Since the surface forms the (1 x 1) periodicity, the T-4 site adsorption is highly anomalous among metal deposited Si(111) surfaces.X1136sciescopu