Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 25, Issue 8, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/aa8ff0
Keywords
atomistic simulation; molecular dynamics; interatomic potential; thermal transport; vapor deposition; polycrystal
Funding
- German Federal Ministry for Education and Research
- Innovation Fund Denmark [E!6935 ATOMMODEL, E!9389 MULTIMODEL]
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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.
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