Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys
datasetposted on 2019-01-03, 16:13 authored by Zhuo YeZhuo Ye, Fanqiang Meng, Feng Zhang, Yang Sun, Lin Yang, Shihuai Zhou, Ralph Napolitano, Mikhail Mendelev, Ryan Ott, Matt Kramer, Cai-Zhuang Wang, Kai-Ming Ho
Using an effective genetic algorithm, we uncover the structure of a metastable Al41Sm5 phase that supplements its family sharing similar short-range orders. The phase evolves upon heating an amorphous Al-9.7at.%Sm ribbon, produced by melt-spinning. The dynamical phase selection is discussed with respect to the structural connections between the short-range packing motifs in the amorphous precursor and those observed in the selected phases. This dataset includes information such as the crystal structure of Al41Sm5, the short-range packing motifs, experimental and calculated XRD, formation energy of stable and meta-stable phases in the Al-Sm system.