Abstract
We investigated structural disorder by a new structural parameter, quasi-nearest atom (QNA), in atomistic configurations of eight metallic glass-forming systems generated through molecular dynamics simulations at various temperatures. Structural analysis reveals that the scaled distribution of the number of QNA appears to be an universal property of metallic liquids and the spatial distribution of the number of QNA displays to be clearly heterogeneous. Furthermore, the new parameter can be directly correlated with potential energy and structural relaxation at the atomic level. Some straightforward relationships between QNA and other properties (per-atom potential energy and α-relaxation time) are introduced to reflect structure-property relationship in metallic liquids. We believe that the new structural parameter can well reflect structure disorder in metallic liquids and play an important role in understanding various properties in metallic liquids.
Highlights
We investigated structural disorder by a new structural parameter, quasi-nearest atom (QNA), in atomistic configurations of eight metallic glass-forming systems generated through molecular dynamics simulations at various temperatures
Compared with the metallic crystals, the atomic structure of metallic melts is more disordered, which are closely correlated with various properties in metallic melts[7]
We propose a new structural parameter, quasi-nearest atom (QNA), and found that QNA shows close correlation with dynamic heterogeneity in a metallic liquid[17]
Summary
We investigated structural disorder by a new structural parameter, quasi-nearest atom (QNA), in atomistic configurations of eight metallic glass-forming systems generated through molecular dynamics simulations at various temperatures. We believe that the new structural parameter can well reflect structure disorder in metallic liquids and play an important role in understanding various properties in metallic liquids. The localized soft mode was used to search origin of dynamic heterogeneity in liquids[11] and deformation in metallic glasses[12] Both of the two characterizations cannot provide a clear picture of local atomic structure. We propose a new structural parameter, quasi-nearest atom (QNA), and found that QNA shows close correlation with dynamic heterogeneity in a metallic liquid[17]. We will investigate structural disorder by QNA and its role in structure-property relationship in metallic liquids
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