Atomic and electronic structure of Pd40Ni40P20bulk metallic glass fromab initiosimulations

Ab initio study of Si doping effects in Pd–Ni–P bulk metallic glass

“…In fact, the obtained DOS is very similar to the ones of glassy clusters [20] and related crystalline compounds [18,20]. Furthermore, the two-body correlations, coordination numbers, densities and local clusters obtained by this method are in reasonable agreement with other experimental and numerical simulations [19], making us confident in the methodology.…”

“…1. It is important here to remark that in most of other ab initio works [19,28,29], the simulation time is about tens of picoseconds, while in this work it was near to 1 ps. To test the effects of such high cooling speed, in Figs.…”

“…al. [19] for building the pure Pd 40 Ni 40 P 20 glass. One starts from a random configuration of Pd, Ni and P atoms with a given concentration inside a cubic cell.…”

“…Most of the BBs in the Pd 40 Ni 40 P 20 are made from slightly deformed tricapped trigonal prisms [2], although it is not clear how they are connected [20]. Some clues have been obtained using density functional theory [19,20].…”

“…Our work is mainly guided by following earlier attempts to describe the structure of Pd 40 Ni 40 P 20 BMG [19] in terms of building blocks (BBs) within the glass. Most of the BBs in the Pd 40 Ni 40 P 20 are made from slightly deformed tricapped trigonal prisms [2], although it is not clear how they are connected [20].…”