Charge optimized many-body potential for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Si</mml:mi><mml:mo>∕</mml:mo><mml:msub><mml:mi>SiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>system

Yu, Jianguo; Sinnott, Susan B.; Phillpot, Simon R.

doi:10.1103/physrevb.75.085311

Cited by 173 publications

(82 citation statements)

References 45 publications

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“…A similar requirement was found necessary by Yu in the developing the firstgeneration COMB potential for SiO 2 and Cu. 24,34 In the current potential, dependence of the bond energy on bond angle and coordination resides solely in the bond order function that, in turn, gets smaller with increasing charge. This tends to be problematic for copper oxide phases, which exhibit directionality in the bonding in …”

Section: Charge Independent Short Range Energy Functionsmentioning

confidence: 99%

“…However, in this work, we develop two slightly different parameterizations for the Cu/Cu 2 O systems. The first set, labeled COMB2010, is based on the Cu potential by Yu et al 24 and is compatible with second-generation COMB potentials 25,39 and is optimized for interfacial and bulk structures. The second set, labeled COMB2011, is designed to model bulk systems, small molecules, and single atoms in addition to interfaces.…”

Section: Parameterization Of the Potentialmentioning

confidence: 99%

“…Optimized Many Body (first-generation COMB) potential to reproduce the SiO 2 phase order 24 and by Shan et al in their second-generation COMB potential for SiO 2 and amorphous silica. 25 The ReaxFF family of force fields employs a similar bond order dependent approach and has been adapted to several metal-oxide systems [26][27][28] and most recently Cu/Cu 2 O/water interactions.…”

Section: Their Chargementioning

confidence: 99%

“…This is a deviation from the first-generation COMB potentials, where interaction parameters were determined from element specific values via mixing rules. 24 However, in firstgeneration COMB potentials, correction functions that were specific to the interaction type were added to improve the potential performance. Since any gain in transferability is compromised with the correction terms, there is no perceived benefit in restricting the parameterization to atomic based values.…”

Section: Parameterization Of the Potentialmentioning

confidence: 99%

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Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

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Presented is a charge optimized many body potential (COMB) for metallic copper and copper oxide systems based on an extended Tersoff formalism coupled with variable charge electrostatics. To faithfully reproduce interactions between molecular oxygen and the metal surface, the potential includes atomic polarizabilities via both a point dipole model and dynamic partial charges, both of which are equilibrated through an extended Lagrangian scheme. The potential is fit to a training set composed of both experimental and ab initio computational data for cohesive energies, formation enthalpies, elastic properties and surface energies of several metallic and oxide phases as well as bond dissociation energies for molecular oxygen and several of its anions. The potential is used in molecular dynamics simulations to model the Cu(111)||Cu 2 O(100) interface and the oxidation of the Cu(100) surface.

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Section: Charge Independent Short Range Energy Functionsmentioning

confidence: 99%

Section: Parameterization Of the Potentialmentioning

confidence: 99%

Section: Their Chargementioning

confidence: 99%

Section: Parameterization Of the Potentialmentioning

confidence: 99%

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Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

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“…However, recently potentials have been developed that can be used for a variety of material systems regardless of bonding type. For example, the charge-optimized many body (COMB) potential is suitable for a variety of metals, covalent semiconductors, and their oxides [8][9][10][11] , and the reactive force field (ReaxFF) 12 has been parameterized for a large variety of systems, including covalently bound, metallic, and ionic materials.…”

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confidence: 99%

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

et al. 2011

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The Reactive empirical bond order (REBO) potential developed by Brenner et al. 1,2 for molecular dynamics (MD) simulations of hydrocarbons, and recently extended to include interactions with oxygen atoms by Ni et al. 3 is modified for graphene-oxide (GO). Based on DFT calculations, we optimized the REBO-CHO potential to improve its ability to calculate the binding energy of an oxygen atom to graphene and the equilibrium C-O bond distances. In this work, the approach towards the optimization is based on modifying the bond order term. The modified REBO-CHO potential is applied to investigate the properties of some GO samples.

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