Ab initio molecular dynamics simulation of the surface composition of Co54Ta11B35 metallic glasses
Source abstract
Abstract
The ab-initio molecular dynamics simulations were conducted to etude the microscopic atomic and electronic structures of Co 54 Ta 11 B 35 bulk metallic glasses in the surface composition. The structure properties such as partial pair correlation function, bond pairs and Voronoi tessellation analysis were analyzed. Then the atomic charge and the density of states are also characterized. The degree of local ordering for B is illustrated to decrease in the surface. A liquid-phase B-center cluster was found to increase during annealing. The Co-center distorted icosahedron cluster transformed to the perfect one which could be a signature of surface crystallization. But this crystallization did not change the electronic structure of Co 54 Ta 11 B 35 alloy obviously.
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Research context
OpenAlex topics: Metallic Glasses and Amorphous Alloys · Theoretical and Computational Physics · Phase-change materials and chalcogenides
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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