# Environment-dependent interatomic potential for bulk silicon

@article{Bazant1997EnvironmentdependentIP, title={Environment-dependent interatomic potential for bulk silicon}, author={Martin Z. Bazant and Efthimios Kaxiras and Jo{\~a}o Francisco Justo}, journal={Physical Review B}, year={1997}, volume={56}, pages={8542-8552} }

We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of {ital ab initio} cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through an effective coordination number. This formulation is able to capture successfully (i) the…

## 338 Citations

An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures.

- Materials ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2010

The functional form of the original EDIP has been generalized and two sets of parameters have been proposed, including a new parametrization for silicon, which has been shown to be efficient for modelling point and extended defects, as well as high-pressure phases.

Systematic approach to developing empirical interatomic potentials for III–N semiconductors

- Materials Science
- 2016

A systematic approach to the derivation of empirical interatomic potentials is developed for III?N semiconductors with the aid of ab initio calculations. The parameter values of empirical potential…

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- Chemistry
- 2005

We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work…

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- Physics
- 2000

We fit an empirical potential for silicon using the modified embedded atom (MEAM) functional form, which contains a nonlinear function of a sum of pairwise and three-body terms. The three-body term…

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- Engineering
- 2016

Thermodynamic behavior of a model covalent material described by the environment-dependent interatomic potential

- Materials Science
- 2002

Using molecular-dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed environment-dependent interatomic potential (EDIP).…

Elastic constants of defected and amorphous silicon with the environment-dependent interatomic potential

- Materials Science
- 2004

The elastic constants of a wide range of models of defected crystalline and amorphous silicon are calculated, using the environment-dependent interatomic potential (EDIP). The defected crystalline…

Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.

- ChemistryJournal of chemical theory and computation
- 2009

A new scheme for reactive molecular mechanics, which is denoted as the valence-bond order model, for approximating reactive potential energy surfaces in large molecules, clusters, nanoparticles, solids, and other condensed-phase materials, especially those containing metals is presented.

Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential

- Materials Science
- 2013

Elastic constants of silicon materials calculated as a function of temperature using a parametrization of the second-generation reactive empirical bond-order potential

- Materials Science
- 2008

A parametrization for silicon is presented that is based on the second-generation reactive empirical bondorder REBO formalism Brenner, Shenderova, Harrison, Stuart, Ni, and Sinnott J. Phys.: Condens.…

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