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

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