FEcMD: A multi-physics and multi-scale computational program for dynamic coupling molecular dynamics simulations with transient electric field and heat conduction in metal nanostructures

TL;DR

FEcMD is a comprehensive multi-physics simulation tool that models atomic, electrical, and thermal behaviors of metal nanostructures under electric fields and heat, incorporating advanced electrodynamics and heat conduction models.

Contribution

The paper introduces FEcMD, a novel multi-physics and multi-scale computational program that integrates electrodynamics and heat conduction with molecular dynamics for nanostructure analysis.

Findings

Validated numerical results through benchmark tests.

Demonstrated atomic structure evolution under electric fields.

Enhanced modeling of electron-phonon heat transfer.

Abstract

Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission characteristics of micro- and nano-protrusions and nanowires consisting of elemental metals or multi-component alloys by means of multi-physics and multi-scale methodology. Current implementations of molecular dynamics simulation coupled with multi-scale electrodynamics (ED) and heat conduction (HC) in FEcMD program are advanced mainly in the two aspects as follows. In electrodynamics, the FEcMD program incorporates the space charge interactions (space charge potential and exchange-correlation effects) in the self-consistent solved Poisson-Schr\"odinger equation with Wentzel-Kramers-Brillouin-Jeffreys (WKBJ) approximation to evaluate the field emission current density and the related resistive heating process more reliably for nanowires or nano-protrusions especially for nano-gaps between two metal electrodes. Meanwhile, the two-temperature heat conduction model is implemented in electrodynamics coupled with molecular dynamics simulations (ED-MD), providing more dedicated descriptions for the hierarchical electron-phonon two-channel heat conduction mechanism and the temperature evolutions of electron and phonon subsystems under the radiofrequency (RF) or pulse electric fields. Benchmark tests are performed for some key implementations in FEcMD software to validate the numerical results, and also to demonstrate the use of program to study the atomic structure evolution of metal nano-structures under electric field and heating processes.