Computer simulation of local order in condensed phases of silicon

Stillinger, Frank H.; Weber, Thomas A.

doi:10.1103/physrevb.31.5262

Cited by 4,959 publications

(2,772 citation statements)

References 13 publications

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“…In contrast, the SW potential includes nonlinear terms and is also suitable for the description of covalent interactions, having originally been developed to model silicon, 17 and so we choose to parametrize a SW potential for SLBP.…”

Section: Stillinger-weber Parameterizationmentioning

confidence: 99%

A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

2015

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The distinguishing structural feature of single-layer black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for single-layer black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layer black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layer black phosphorus that has been reported in ab initio calculations.

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Section: Stillinger-weber Parameterizationmentioning

confidence: 99%

A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

2015

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“…The general form of the potential given by (5) and (6) is identical to that proposed by Baskes for silicon [27]. The Stillinger-Weber potential [66] constitutes a special case of this form (with U (x) = x and ρ = 0). Numerous EAM potentials [23] are also a special case (with f = 0 or g = 0).…”

Section: The S-meam Potentialmentioning

confidence: 61%

Central-force decomposition of spline-based modified embedded atom method potential

Winczewski

Dziedzic

2016

Modelling Simul. Mater. Sci. Eng.

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Abstract. Central-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in systems treated with this novel class of empirical potentials. We briefly discuss the properties of the obtained decomposition and highlight further computational techniques that can be expected to benefit from the results of this work. To demonstrate the practicability of the derived expressions, we apply them to calculate stress fields due to an edge dislocation in bcc Mo, comparing their predictions to those of linear elasticity theory.

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“…MD interactions between silicon atoms were modeled using the Stillinger-Weber (S-W) potential [11] accurately reflecting elastic behavior and generation of lattice defects in silicon [12]. Simulations were performed for the silicon sphere radius R = 10 nm and compressed between two rigid parallel plates.…”

Section: Methodsmentioning

confidence: 99%

Influence of Phase Transformations on Incipient Plasticity of Si-Nanospheres

Chrobak

Nowak

2017

Acta Phys. Pol. A

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Our finding of the current spike effect highlighted for the first time in 2009 offers an enhanced understanding of the link between nanoscale mechanical deformation and electrical behavior, and ultimately suggests key advances in unique phase-change applications in future electronics. Certainly, crystal imperfections affect the properties of the nanoparticles themselves, e.g., their biocompatibility and biodegradability. The potential role of dislocations having a profound impact on the use of Si nanoparticles was largely overlooked, since plastic deformation of bulk Si is dominated by amorphization and phase transformations. Here we show an effect of bulk → nanoparticle transition (deconfinement) on incipient plasticity of Si-nanovolume. Our results provide a fresh insight into the dilemma concerning dislocation or phase transformation origin of nanoscale plastic deformation of semiconductor nanoobjects.

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Computer simulation of local order in condensed phases of silicon

Cited by 4,959 publications

References 13 publications

A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

Central-force decomposition of spline-based modified embedded atom method potential

Influence of Phase Transformations on Incipient Plasticity of Si-Nanospheres

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