Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study

• Origin of enhanced GFA of Ce-containing Al–Fe alloy has been clarified.
• Properties and atomic structures as a function of temperate are studied.
• GFA has nothing to do with the kinetic factor and stability of local atomic packing.
• GFA relies on atomic environment and medium-range order in supercooled liquid.

Using ab initio molecular dynamics simulation, glass-forming abilities of Al90Fe10 and Al90Fe5Ce5 alloys have been investigated successfully correlated with the atomic structure and composition. The origin of enhanced glass-forming ability for Al90Fe5Ce5 alloy is interpreted by taking advantage of the calculated information. It is found that the enhanced glass-forming ability with the addition of Ce into Al90Fe10 alloy, in contrast to the transitional metallic glass, has nothing to do with the kinetic factor and stability of local atomic packing, but the atomic environment and medium-range order in the supercooled liquid state. A comparison of structure and composition between the supercooled liquid and potential crystalline phases demonstrates that the precipitation of the solid solution and compounds from the amorphous matrix for Al90Fe10 alloy becomes much more difficult with the addition of Ce. After glass transition, the resultant glassy state for Al90Fe5Ce5 alloy is further stabilized by stable local atomic packings.