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Version 1

Harmonic interlayer potential with no higher-order contributions.

Published:22 November 2024|Version 1|DOI:10.17632/4s6sy4b4nf.1
Contributor:Zbigniew Kozioł

Description

Perl script for creating a table-style inter-atomic potential for using in lammps scripts. Contains the potential file itself as well. While the inter-atomic potential is not exactly harmonic, it results in a perfectly harmonic interaction between crystallographic layers in FCC crystal.

Steps to reproduce

Reading of a section in the following is a must: Zbigniew Kozioł, Stretched-exponential stress dynamics in chain of springs and masses model of crystals: analytical results and MD simulations (2025). Otherwise, the provided Perl script is ready for usage and contains explanations. The provided potential file may be used right away as well, as lammps input script.

Categories

Nonlinear Physics, Wave Propagation

Licence

Creative Commons Attribution 4.0 International

Version 2

Harmonic interlayer potential with no higher-order contributions.

Published:6 March 2025|Version 2|DOI:10.17632/4s6sy4b4nf.2
Contributor:Zbigniew Kozioł

Description

Perl script for creating a table-style inter-atomic potential for using in lammps scripts. Contains the potential file itself as well. While the inter-atomic potential is not exactly harmonic, it results in a perfectly harmonic interaction between crystallographic layers in FCC crystal.

Steps to reproduce

Reading of a section in the following is a must: Zbigniew Kozioł, Stretched-exponential stress dynamics in chain of springs and masses model of crystals: analytical results and MD simulations (2025). Otherwise, the provided Perl script is ready for usage and contains explanations. The provided potential file may be used right away as well, as lammps input script.

Categories

Nonlinear Physics, Wave Propagation

Licence

Creative Commons Attribution 4.0 International