Icosahedral ordering in Zr₄₁ Ti₁₄ Cu_12.5 Ni₁₀ Be_22.5 bulk metallic glass

This paper presents a computational evidence of icosahedral short and medium range ordering in Zr₄₁ Ti₁₄ Cu_12.5 Ni₁₀ Be_22.5 bulk metallic glass using ab initio molecular dynamics simulation. It is found that 1551, 1541, and 1431 types of bond pairs are pronounced in both the liquid and glass states, resulting in icosahedral coordinate polyhedra at low temperatures. By linking the individual icosahedra through vertex-, edge-, face-, and intercross-shared atoms, icosahedral medium range ordering is formed. The predicted homogenized structure factor and pair correlation function of the glass structure have been confirmed to be in agreement with the experimental results.