Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation

Abstract

A molecular dynamics simulation was performed to investigate the structural changes during a shear deformation process in an amorphous metal. An amorphous model is constructed from Ni atoms interacting via a Morse-type pairwise additive potential. At shear stresses below 2.4 GPa, shear strain increased linearly with increasing shear stress. However, large shear deformation occurred when shear stress reached 2.8 GPa. During this shear deformation, crystallization was observed in the model. The crystalline phase had an fcc structure which had an orientation relationship, i.e., the shear direction and a (111) plane are parallel. This relationship was consistent with our experimental study on a Ni–P amorphous alloy.

Control of nanocrystalline orientation using the application of a stress field in an amorphous alloy

“…This crystallographic orientation relationship agreed well with our molecular dynamics ͑MD͒ study of crystallization during deformation in a Ni amorphous metal. 10 This morphology is clearly different from those precipitated by annealing. Sui reported that the crystals precipitated by heating of a Ni-11.3 wt %P amorphous alloy had a random orientation relationship with one another.…”

Oblique ion texturing of yttria-stabilized zirconia: the {211}〈111〉 structure

“…[19][20][21] Further, it is known that the copper type texture that we observe in YSZ occurs in certain fcc metals after cold deformation. It is thought that this texture is at least partly due to slipping of crystal planes and crystallite rotation during deformation.…”

Nanocrystals in Metallic Glasses

“…Additional insight can be gained from molecular-dynamic simulations. An orientation relationship was observed for the shear-and crystallographic direction of deformationinduced Ni nanocrystals (Tarumi et al, 2000). …”