Stability of Fe-based alloys with structure type C_6Cr_(23)

摘要

Bulk metallic glass forms when liquid metal alloys solidify without crystallization. In the search for iron-based bulk glass-forming alloys of the metal-metalloid type (Fe-B- and Fe-C-based), crystals based on the structural prototype C_6Cr_(23) often preempt the amorphous phase. Destabilizing this competing crystal structure could enhance glass formability. We carried out first-principles total energy calculations of enthalpy of formation to identify third elements that can effectively destabilize C_6Cr_(23). Yttrium appears optimal among transition metals, and rare earths also are suitable. Atomic size is the dominant factor.