FEcMD: A multi-physics and multi-scale computational program for electron emission characteristics dynamically coupled with atomic structure in metal nano-emitters

TL;DR

FEcMD is a comprehensive multi-physics, multi-scale computational tool that models electron emission and atomic structure evolution in metal nano-emitters, integrating molecular dynamics, electrodynamics, and heat conduction.

Contribution

The paper introduces FEcMD, a novel software combining molecular dynamics, advanced electrodynamics, and heat conduction models for studying nano-emitters.

Findings

Validated each module with benchmark tests.

Demonstrated temperature and electric field evolution in nano-protrusions.

Enabled dynamic atomic structure analysis under electric fields.

Abstract

Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure metals or multi-component alloys by means of multi-physics and multi-scale methodology. The implementations of molecular dynamics, the electrodynamics, and the heat conduction in FEcMD program are addressed. For molecular dynamics simulation, the Lennard-Jones potentials, embedded atomic method (EAM), and moment tensor potentials (MTP) are fully supported for both alloys and pure metals. In the electrodynamics, the FEcMD program incorporates the space charge fields (space charge potential and exchange-correlation effects) in the Wentzel-Kramers-Brillouin-Jeffreys (WKBJ) approximation to evaluate the field emission current density more reliably for nano-gaps between two metal electrodes. Additionally, the advanced two-temperature heat conduction model is implemented in FEcMD program, and which provides more reliable descriptions for the temperature evolutions of electron and phonon subsystems under the radiofrequency (RF) or pulse electric fields. Comprehensive benchmark tests are performed for each module in FEcMD software to validate the numerical results, and also to access the accuracy and efficiency of the implemented algorithms. Finally, some typical applications of FEcMD program are also demonstrated for understanding the evolution of temperature and electric field coupled with the dynamic changing of atomic structures for metal micro- and nano-protrusions.