Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism

This paper describes the implementation of the stress-fluctuation technique into the LAMMPS code to compute the anisotropic thermal elastic constants tensor of materials. The implementation provides both methods for computing the analytical fluctuation expressions and also a generic numerical deriva...

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Veröffentlicht in:	Computer physics communications 2023-05, Vol.286 (C), p.108674, Article 108674
Hauptverfasser:	Clavier, Germain, Thompson, Aidan P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science Elastic constants LAMMPS Modeling and Simulation Molecular simulation Physics Stress-stress fluctuations
Online-Zugang:	Volltext
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