Inherent structure analysis of defect thermodynamics and melting in silicon

Nieves, Alex M.; Chuang, Claire Y.; Sinno, Talid

doi:10.1080/08927022.2012.690874

Cited by 3 publications

(3 citation statements)

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“…It will be shown that the configurational entropy contribution from higher formation energy configurations can be significant at the high temperatures associated with silicon crystal growth and wafer annealing. [92]. In the following, the notion of the Inherent Structure Landscape (ISL) is used to develop a quantitative theory for describing high-temperature defect thermodynamics.…”

Section: Inherent Structure Theory and Potential Energy Landscapesmentioning

confidence: 99%

“…While such configurations do not play much of a role at temperatures below the melting point, they are important in the context of melting [88,92,94,101]. The PDF is normalized to unit probability, while the DOS, computed from the PDF using Eqn (3.23), is shifted so that G(DE) ¼ 1 for the ground state configuration.…”

Section: The Single Vacancymentioning

confidence: 99%

“…[92,107,108] for more details. Given the higher degree of morphological complexity associated with self-interstitial clusters as mentioned earlier in Sections 3.4.2 and 3.4.3, only a few of the major features are described here and the reader is referred to refs.…”

Section: Self-interstitial Clustersmentioning

confidence: 99%

See 2 more Smart Citations

Atomistic Calculation of Defect Thermodynamics in Crystalline Silicon

Sinno

2015

Handbook of Crystal Growth

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Section: Inherent Structure Theory and Potential Energy Landscapesmentioning

confidence: 99%

Section: The Single Vacancymentioning

confidence: 99%

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Atomistic Calculation of Defect Thermodynamics in Crystalline Silicon

Sinno

2015

Handbook of Crystal Growth

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Thermodynamic and morphological analysis of large silicon self-interstitial clusters using atomistic simulations

Chuang

Sattler²,

Sinno

2015

Journal of Applied Physics

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We study computationally the formation of thermodynamics and morphology of silicon self-interstitial clusters using a suite of methods driven by a recent parameterization of the Tersoff empirical potential. Formation free energies and cluster capture zones are computed across a wide range of cluster sizes (2 < Ni < 150) and temperatures (0.65 < T/Tm < 1). Self-interstitial clusters above a critical size (Ni ∼ 25) are found to exhibit complex morphological behavior in which clusters can assume either a variety of disordered, three-dimensional configurations, or one of two macroscopically distinct planar configurations. The latter correspond to the well-known Frank and perfect dislocation loops observed experimentally in ion-implanted silicon. The relative importance of the different cluster morphologies is a function of cluster size and temperature and is dictated by a balance between energetic and entropic forces. The competition between these thermodynamic forces produces a sharp transition between the three-dimensional and planar configurations, and represents a type of order-disorder transition. By contrast, the smaller state space available to smaller clusters restricts the diversity of possible structures and inhibits this morphological transition.

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