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Atomic-scale simulation to study the dynamical properties and local structure of Cu-Zr and Ni-Zr metallic glass-forming alloys
Ist Teil von
Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (1), p.7169-7183
Ort / Verlag
England
Erscheinungsjahr
2016
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Molecular dynamics simulation with well-developed EAM potentials was carried out to investigate the transport properties and local atomic structure of Cu-Zr and Ni-Zr metallic glasses and supercooled liquids. It is found that Cu or Ni atoms have much faster dynamics than Zr atoms in relaxation timescales, while Zr atoms display faster dynamics in the Cu-Zr system than in the Ni-Zr system. A dynamical crossover phenomenon from Arrhenius to super-Arrhenius behavior in the transport properties was observed for the Cu
65
Zr
35
system at
T
x
1250 K and the Ni
65
Zr
35
system at
T
x
1500 K, respectively. Further structural analysis suggests that the dominant interconnected clusters in Cu
65
Zr
35
and Ni
65
Zr
35
systems are 〈0, 0, 12, 0〉, 〈0, 1, 10, 2〉, 〈0, 2, 8, 2〉 and 〈0, 3, 6, 4〉. To directly characterize and visualize the correlated dynamics, we regard the full icosahedra as the microscopic origin responsible for the formation of metallic glasses in the Cu
65
Zr
35
system, while the metallic glass formation in the Ni
65
Zr
35
system can be attributed to the slow dynamics of 〈0, 3, 6, 4〉, 〈0, 2, 8, 2〉 and 〈0, 1, 10, 2〉 Ni-centered Voronoi polyhedra. The local atomic order and dynamics for Cu
65
Zr
35
and Ni
65
Zr
35
systems are remarkably different, and these differences are presumed to hinder crystal nucleation and growth, hence promoting the largely different bulk glass-forming ability.
Molecular dynamics simulation with well-developed EAM potentials was carried out to investigate the transport properties and local atomic structure of Cu-Zr and Ni-Zr metallic glasses and supercooled liquids.