An order(N) tight-binding molecular dynamics study of intrinsic defect diffusion in silicon

Roberts, B. W.; Luo, Weiwei; Johnson, Kurt A.; Clancy, Paulette

doi:10.1016/s1385-8947(99)00062-5

Cited by 8 publications

(11 citation statements)

References 36 publications

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“…We proposed a simple atomistic model including dominant clusters and intermediate clusters in order to simplify the complicated boron diffusion processes in Figures 1 and 2. For the approximation, we investigated atomistic modelling using binary collision approximation [6,7] and the KMC method [8,9].…”

Section: Introductionmentioning

confidence: 99%

Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion

Hwang¹,

Won²

2009

Molecular Simulation

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In this paper, we report our study on the minimised atomistic model (MAM) and the determination of an evolution path for dominant B m I n clusters during boron diffusion in kinetic Monte Carlo (KMC). It has been known that clusters generated after ion implantation play a decisive role in the enhanced boron diffusion at the tail region while being immobile at the peak region. Our MAM, based on the simple continuum model and the simple atomistic model, takes the smallest number of intermediate clusters into account as well as dominant clusters for the evolution path of interstitial clusters during boron diffusion. We find that intermediate clusters such as B 2 I 3 and B 3 I 3 play a significant role during the evolution of clusters despite the fact that the lifetimes of the corresponding intermediate clusters are relatively short due to low binding energies. Also, through our simulation results, we find the main evolution path of dominant clusters from B 2 I to B 3 I during thermal annealing in the MAM. Furthermore, our investigation reveals that the density of BI 2 clusters increases at the beginning of the annealing process while the density of B 3 I increases at a later stage. KMC simulation results are compared with experimental SIMS data, which support our theoretical model.

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Section: Introductionmentioning

confidence: 99%

Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion

Hwang¹,

Won²

2009

Molecular Simulation

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“…[17][18][19][20] Though these methods differ considerably in their formulation and accuracy, there is a general consensus that vacancies diffuse much faster than interstitials, of the order of 10 Ϫ5 cm 2 /s at 1473 K. At the same temperature, the diffusivity of interstitials is two orders of magnitude lower, around 10 Ϫ7 cm 2 /s. However, there has been only one atomic-scale simulation study of I-V annihilation.…”

Section: Introductionmentioning

confidence: 99%

“…Using an LDA approach, the formation energy of a split interstitial is 3.26 eV, whereas that of an interstitial in a tetrahedral (TϪ) arrangement is only 0.03 eV higher. 19 Ab initio generalized gradient approximation studies suggest a stronger preference for the split interstitial over the T interstitial. 21 Until the ab initio results are consistent, it is difficult to determine which interstitial prevails in terms of importance, especially when one considers the dynamics of defect diffusion, as well as the static effects reflected in the formation energies.…”

Section: Introductionmentioning

confidence: 99%

“…In molecular dynamics simulations of interstitial diffusion, it was found that the split and T interstitials provided a roughly 50/50 contribution to diffusion, with minor alterations ͑5% changes in the statistics͒ of the dominant interstitial, reflecting differences in the tightbinding model used to represent the atoms. 19 For instance, the Goodwin-Skinner-Pettifor ͑GSP͒ model, which slightly favors T-interstitial formation, predicted a 55/45 % contribution to diffusion from time spent as a TϪ versus a split interstitial. 19 These numbers are reversed ͑45/55 %͒ for the Kwon model fitted to older local-density approximation ͑LDA͒ data that favored the formation of split interstitials.…”

Section: Introductionmentioning

confidence: 99%

“…19 For instance, the Goodwin-Skinner-Pettifor ͑GSP͒ model, which slightly favors T-interstitial formation, predicted a 55/45 % contribution to diffusion from time spent as a TϪ versus a split interstitial. 19 These numbers are reversed ͑45/55 %͒ for the Kwon model fitted to older local-density approximation ͑LDA͒ data that favored the formation of split interstitials. These results suggest that the choice of interstitial location is not too critical here.…”

Section: Introductionmentioning

confidence: 99%

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Tight-binding molecular dynamics study of vacancy-interstitial annihilation in silicon

2001

Self Cite

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We have studied the annihilation of a tetrahedral interstitial by a vacancy using molecular dynamics and a tight-binding model due to Goodwin-Skinner-Pettifor. At both 1473 and 1173 K, the annihilation process was dominated by the movement of the faster-diffusing vacancy. Once the vacancy moved to a nearest-neighbor position relative to the interstitial, annihilation was inevitable. As the initial distance between the T-interstitial and the vacancy increased, the number of pathways by which annihilation occurs increased accordingly. Fast and slow annihilation pathways were identified. The process was found to be highly stochastic in nature, requiring multiple simulations to provide adequate statistics. System size was not a factor in altering the results. The capture radius, within which annihilation is assured, was found to be between 5-6 Å at 1473 K, although it is clear from the orientation dependence of the results that a spherically symmetric view of the capture radius is somewhat inappropriate. Limited investigation of annihilation between a ͑110͒ split interstitial and a vacancy confirmed the basic results of Tang et al. ͑Ref. 21͒ ͑using a Kwon tight-binding model͒ that the formation of a double-vacancy: double-interstitial configuration, dubbed a ''bond-defect'' by those authors, occurs in some but not all cases as part of the annihilation mechanism.

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A comparison of orthogonal sp-based tight-binding models for silicon

Godwin

Roberts

et al. 2001

Computational Materials Science

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An order(N) tight-binding molecular dynamics study of intrinsic defect diffusion in silicon

Cited by 8 publications

References 36 publications

Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion

Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion

Tight-binding molecular dynamics study of vacancy-interstitial annihilation in silicon

A comparison of orthogonal sp-based tight-binding models for silicon

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An order(N) tight-binding molecular dynamics study of intrinsic defect diffusion in silicon

Cited by 8 publications

References 36 publications

Minimised atomistic model and main evolution path for dominant BmInclusters in boron diffusion

Minimised atomistic model and main evolution path for dominant BmInclusters in boron diffusion

Tight-binding molecular dynamics study of vacancy-interstitial annihilation in silicon

A comparison of orthogonal sp-based tight-binding models for silicon

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Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion

Minimised atomistic model and main evolution path for dominant B_mI_nclusters in boron diffusion