Architectural framework of the FEcMD software and direct dynamic coupling of multi-scale structures with electro-thermo-mechanical physical fields.

A research team led by Professors Xiao Bing and Cheng Yonghong from the School of Electrical Engineering and the State Key Laboratory of Electrical Insulation and Power Equipment at Xi'an Jiaotong University (XJTU) has conducted dedicated research and technical breakthroughs focusing on the fundamental physical models and numerical calculation methods for the coupling evolution of condensed matter and electromagnetic fields at the atomic-molecular scale.

Using C++ as the programming framework, they developed field emission-coupled molecular dynamics simulation (FEcMD), currently the only leading multi-physics and multi-scale coupled molecular dynamics simulation and computing tool in the world.

At the foundational physical mechanism level, the algorithm integrates several modules: a cross-scale (mixing full-atom and coarse-grained models) molecular dynamics (MD) module supporting classic atomic force fields and machine-learning potential functions; a finite difference and finite element cross-scale meshing module coupled with atomic-scale structures; an electron-phonon dual-channel heat transport finite element-coupled molecular dynamics (HD-MD) module; a self-consistent electronic field emission module for space-charge quantum many-body effects; a finite element space-charge macroparticle simulation-electrodynamics coupled molecular dynamics (ED-PIC-MD) module; and an electro-thermo-mechanical finite element-coupled molecular dynamics simulation (HD-ED-PIC-MD) module.

Running on regular workstations, it enables multi-scale, multi-physics simulation and computation of metal nanomaterial systems containing 105~106 atoms across time scales from 10-15~10-9 seconds, achieving direct coupling and dynamic synergistic evolution of structural and multi-physics fields such as electrical, thermal, and mechanical properties.

Recommended by the National Supercomputing Center in Xi'an, the FEcMD software joined the National Supercomputing Internet (SCNet) in 2004. In 2005, it was recognized by SCNet as an outstanding domestic software with completely independent intellectual property rights (selected as one of the second batch of eight software programs).

The development of FEcMD plays an active role in narrowing the gap China has long faced with Europe and the United States in fundamental research fields like multi-physics and multi-scale simulation algorithms and software, helping break long-standing foreign monopolies in this sector.

The related findings were published online in Computer Physics Communications, a top international journal in the fields of computational physics and mathematical physics, under the title 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.