非晶银晶化初期原子结构原位转变的分子动力学模拟

he crystallizing process of amorphous Ag was studied by molecular dynamics method (MD) with embedded atom potential. The structural development and phase transformation were analyzed based on the variations of internal energy, radial distribution function (RDF), common neighbor analysis (CNA), and atomic visualization technique. The simulation results showed that the embryonic crystals which were like body-centered cubic (bcc-like) structure already existed when the amorphous Ag formed. In the nucleation, bcc-like embryonic crystals changed into face-centered cubic structure (fcc) crystal nucleus directly. On the other hand, the process that amorphous structure changed into bcc-like embryonic crystals and then changed into fcc crystal nucleus did not occur. On the contrary, amorphous structure changed into the fcc crystal nucleus directly. Finally, most of crystal nucleus grew into the fcc structures at one time nearly.