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ATK-ForceField: a new generation molecular dynamics software package

Schneider, Julian ; Hamaekers, Jan ; Chill, Samuel T ; Smidstrup, Søren ; Bulin, Johannes ; Thesen, Ralph ; Blom, Anders ; Stokbro, Kurt

Modelling and simulation in materials science and engineering, 2017-10, Vol.25 (8), p.85007 [Periódico revisado por pares]

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Título:
ATK-ForceField: a new generation molecular dynamics software package
Autor: Schneider, Julian ; Hamaekers, Jan ; Chill, Samuel T ; Smidstrup, Søren ; Bulin, Johannes ; Thesen, Ralph ; Blom, Anders ; Stokbro, Kurt
Assuntos: atomistic simulation ; interatomic potential ; molecular dynamics ; polycrystal ; thermal transport ; vapor deposition
É parte de: Modelling and simulation in materials science and engineering, 2017-10, Vol.25 (8), p.85007
Notas: MSMSE-102566.R1
Descrição: ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.
Editor: IOP Publishing
Idioma: Inglês

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