Internally consistent approach for modeling solid-state aggregation. I. Atomistic calculations of vacancy clustering in silicon

Prasad, Mahesh; Sinno, Talid

doi:10.1103/physrevb.68.045206

Cited by 37 publications

(27 citation statements)

References 52 publications

(49 reference statements)

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“…The evolutions of some of the cluster sizes are shown in Figure 8 and demonstrate that many more individual species can be probed with such a large simulation thereby providing more mechanistic information for use in continuum models [5,6]. In other words, while the concentrations of trimers and tetramers were too low to provide statistically converged profiles in the 125-interstitial simulations used for validation, the profiles obtained in the larger simulation are well resolved and suitable for direct comparison to continuum model predictions.…”

Section: Self-interstitial Aggregation In Edip Siliconmentioning

confidence: 89%

“…[5] using a relatively simple mean field scaling theory. Self-interstitial clusters are found to be highly mobile at 1400 K and cluster coalescence is an important process at early times, contributing substantially to the overall the cluster growth rate [6,28].…”

Section: Self-interstitial Aggregation In Edip Siliconmentioning

confidence: 99%

“…Atomistic simulation of such processes is critically important for probing and accurately identifying the mechanisms associated with the nucleation and growth of microstructure during the processing of crystalline materials [2][3][4]. This information can then be used to construct mechanistically accurate continuum models that can be compared directly with experiments [5,6].…”

Section: Introductionmentioning

confidence: 99%

“…[5,6] is strongly constrained by the length and timescales accessible with molecular dynamics simulations. There have been many efforts aimed at extending the capabilities of molecular dynamics simulations without resorting to more coarse-grained simulation methods such as kinetic Monte Carlo [7][8][9][10] which themselves require explicit mechanistic input.…”

Section: Introductionmentioning

confidence: 99%

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Feature Activated Molecular Dynamics: Parallelization and Application to Systems with Globally Varying Mechanical Fields

Prasad

Sinno

2005

J Computer-Aided Mater Des

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A recently developed hybrid molecular dynamics method (Feature Activated Molecular Dynamics, or FAMD), which was originally designed to extend the scope of certain types of molecular dynamics simulations, is extended here in two ways. First, the method is modified to execute on parallel computer architectures using the MPI communication interface. The parallel FAMD algorithm is demonstrated to be computationally efficient and to substantially increase the length scales accessible with molecular dynamics. The performance of the parallel algorithm is demonstrated using a crystalline system containing 1 × 10 6 atoms, in which 1000 supersaturated self-interstitials are introduced and allowed to aggregate for about 4 ns. In the second part of this paper, the FAMD method is applied to problems in which spatio-temporally varying stress fields are present throughout the simulation cell. In particular, we consider the evolution of a spherical void in a hydrostatically stressed silicon crystal and show that the method can capture the extremely rapid void cavitation dynamics following material failure. Once again, the FAMD approach is demonstrated to provide substantial computational advantages over standard molecular dynamics.

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Section: Self-interstitial Aggregation In Edip Siliconmentioning

confidence: 89%

Section: Self-interstitial Aggregation In Edip Siliconmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Feature Activated Molecular Dynamics: Parallelization and Application to Systems with Globally Varying Mechanical Fields

Prasad

Sinno

2005

J Computer-Aided Mater Des

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“…The codes and simulation initialization approaches used in these simulations have been adapted from Prasad and Sinno. 47,48 The empirical EDIP potential 46 was used in most of the simulations discussed below but a subset of the runs also were carried out with the Stillinger-Weber ͑SW͒ ͑Ref. 49͒ and Tersoff 50 potentials for silicon.…”

Section: Simulation Methodology For Large-scale Simulation Of Intmentioning

confidence: 99%

Detailed microscopic analysis of self-interstitial aggregation in silicon. I. Direct molecular dynamics simulations of aggregation

Kapur

Sinno

2010

Phys. Rev. B

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A comprehensive atomistic study of self-interstitial aggregation in crystalline silicon is presented. Here, largescale parallel molecular dynamics simulations are used to generate time-dependent views into the selfinterstitial clustering process, which is important during post-implant damage annealing. The effects of temperature and pressure on the aggregation process are studied in detail and found to generate a variety of qualitatively different interstitial cluster morphologies and growth behavior. In particular, it is found that the self-interstitial aggregation process is strongly affected by hydrostatic pressure. {111}-oriented planar defects are found to be dominant under stress-free or compressive conditions while {113} rodlike and planar defects are preferred under tensile conditions. Moreover, the aggregation pathways for forming the different types of planar defect structures are found to be qualitatively different. In each case, the various cluster morphologies generated in the simulations are found to be in excellent agreement with structures previously predicted from electronic-structure calculations and observed experimentally by electron microscopy. Multiple empirical interatomic potential models were employed and found to generally provide similar results leading to a fairly consistent picture of self-interstitial aggregation. In a companion article, a detailed thermodynamic analysis of various cluster configurations is employed to probe the mechanistic origins of these observations. A comprehensive atomistic study of self-interstitial aggregation in crystalline silicon is presented. Here, large-scale parallel molecular dynamics simulations are used to generate time-dependent views into the selfinterstitial clustering process, which is important during post-implant damage annealing. The effects of temperature and pressure on the aggregation process are studied in detail and found to generate a variety of qualitatively different interstitial cluster morphologies and growth behavior. In particular, it is found that the self-interstitial aggregation process is strongly affected by hydrostatic pressure. ͕111͖-oriented planar defects are found to be dominant under stress-free or compressive conditions while ͕113͖ rodlike and planar defects are preferred under tensile conditions. Moreover, the aggregation pathways for forming the different types of planar defect structures are found to be qualitatively different. In each case, the various cluster morphologies generated in the simulations are found to be in excellent agreement with structures previously predicted from electronic-structure calculations and observed experimentally by electron microscopy. Multiple empirical interatomic potential models were employed and found to generally provide similar results leading to a fairly consistent picture of self-interstitial aggregation. In a companion article, a detailed thermodynamic analysis of various cluster configurations is employed to probe the mechanistic origins of these observations. Discip...

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Multiscale Modeling of Nanoscale Aggregation Phenomena: Applications in Semiconductor Materials Processing

Sinno

2010

Multiscale Modeling of Particle Interactions

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Internally consistent approach for modeling solid-state aggregation. I. Atomistic calculations of vacancy clustering in silicon

Cited by 37 publications

References 52 publications

Feature Activated Molecular Dynamics: Parallelization and Application to Systems with Globally Varying Mechanical Fields

Feature Activated Molecular Dynamics: Parallelization and Application to Systems with Globally Varying Mechanical Fields

Detailed microscopic analysis of self-interstitial aggregation in silicon. I. Direct molecular dynamics simulations of aggregation

Multiscale Modeling of Nanoscale Aggregation Phenomena: Applications in Semiconductor Materials Processing

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