Computational alternatives to generate amorphous nanoporous structures using ab initio molecular dynamics

摘要: Abstract We present two approaches to generate amorphous nanoporous structures based on the geometrical handling of crystalline supercells and ab initio molecular dynamics. The first approach has been partially reported previously consists in expanding a supercell (the lattice approach) by lengthening edges (proportionally increasing interatomic distance) obtain desired porosity (density). Then, dynamics is applied at diverse constant temperatures allow atoms rearrange create corresponding atomic topology. other one, inspired experimental process called dealloying similar that which used porous metals etching away one or several elements an alloy. Both processes are semiconducting (carbon, silicon) metallic (copper, silver) materials results compared. Pair distribution functions obtained order show although both techniques may be similar, technique seems more adequate when dealing with alloy systems. An interesting byproduct pair tend values lower 1 for intermediate-to-long range distances region commensurate pore size.