The minimum driving forces for fcc Al-based and hcp Zr-based Al-Z

The minimum driving forces for fcc Al-based and hcp Zr-based Al-Zr solid solutions to amorphize are calculated to be about -0.05 and -0.03 eV/atom, respectively, whereas the maximum driving force is found to be -0.23 eV/atom at the alloy stoichiometry of Al(60)Zr(40). A thermodynamics parameter (gamma) over bar, defined

as the ratio of the driving force to the formation energy of the solid solution, is further proposed to indicate the glass-forming ability of an Al-Zr alloy. Thermodynamics calculations show that the glass-forming ability of the Al(56)Zr(44) alloy is the largest, implying that the Al(56)Zr(44) amorphous alloy is more ready to form than other alloys in the Al-Zr system. Besides, Voronoi analysis found that there exists a strong correlation see more between the coordinate number and structure. Amorphization could result in increase of coordinate numbers and about 1.5% volume-expansion. The volume-expansion

induced by amorphization can be attributed to two factors, i.e., the total bond number of the Al-Zr amorphous phase is greater than that of the corresponding solid solution, and the averaged bond length of the Al-Zr amorphous phase is longer than that of the corresponding solid solution. For the Al-Zr alloys, especially for the Al-Zr amorphous phase, there exists a negative chemical micro-inhomogeneity in the alloys, suggesting that metallic bonds prefer to NCT-501 inhibitor be formed between the atoms of dissimilar species. Finally, it is found that there is a weak correspondence between the bond-angle distributions of Al-Zr amorphous alloys and the solid solutions. It is further suggested that the configuration of Al-Zr amorphous alloys embodies some hybrid imprint of bcc, fcc, and hcp structures.

More interestingly, the short-range order is also observed in the bond-angle distributions. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3585869]“
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