Atomistic design favored compositions and atomic-level structure of Mg–Ca–Ag ternary metallic glasses

摘要: A realistic interatomic potential of Mg–Ca–Ag system is constructed under a proposed modified tight-binding scheme with the aid ab initio calculations. Then, favored and optimized compositions for forming metallic glasses are investigated by means potential-based molecular dynamics simulations atomistic modeling. The calculation shows that ternary liable to form amorphous alloys glass formation locate at sub-region, where amorphization driving force greater than other regions. Notably, we improve conventional method removing facets in structure analysis, introduce K-means clustering eliminate Voronoi polyhedra, which allows more reasonable description various geometries different central atoms their neighboring atoms. both tessellation Honeycutt–Andersen pair analysis used describe disordered Mg50Ca30Ag20 based on result clustering. Our work provides good guidance composing glasses, further verifies microstructure alloys.A disorder...