Bond length deviation in CuZr metallic glasses

Year: 
2017
Month: 
11
Day: 
27
Pages: 
ARTN 174112, 1-8
DOI: 
10.1103/PhysRevB.96.174112
Author(s): 
Type: 
Journal Articles
Journal: 
Physical Review B
Volume: 
96
Abstract: 

We define a structural parameter, called atomic bond length deviation (BLDi), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BLDi of the system evolution with temperature during Cu64Zr36 and Cu50Zr50 MGs formation and the correlation between BLDi and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BLDi contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BLDi near above the glass transition temperature Tg with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BLDi clusters. Additionally, the system average BLDi can also be accessed experimentally, through the radial distribution function.