Computer simulation of the structure of MZr2 liquid and amorphous alloys

TitleComputer simulation of the structure of MZr2 liquid and amorphous alloys
Publication TypeJournal Article
Year of Publication2012
AuthorsMendelev MI, Kramer MJ, Hao SG, Ho KM, Wang CZ
Journal TitlePhilosophical Magazine
Date Published11/21
Type of ArticleArticle
ISBN Number1478-6435
Accession NumberWOS:000310854700005
KeywordsAMORPHOUS ALLOY, cu-zr alloys, ENTHALPIES, interatomic potentials appropriate, liquid metal, metals, molecular dynamics simulation, ni, reassessment, system, THERMODYNAMIC, transformations, transition, x-ray diffraction, zirconium

In the present study, we compare the structure of NiZr2 and CuZr2 disordered (liquid and amorphous) alloys. While Cu and Ni have similar atomic radii, the formation heats of these alloys differ by more than a factor of two. Moreover, the most stable crystal phase in the CuZr2 alloy has the C11b lattice while the most stable phase in the NiZr2 alloy has the C16 lattice. Comparing these two alloys allows us to directly explore how the chemistry and atomic size affect the disordered phase structure. We find that all differences in the structures of the disordered alloys are readily explained by the smaller Ni-Zr separation driven by the higher heat of mixing and the structure of the disordered alloys does not necessarily resemble the local packing structure of their crystalline counterparts. Comparison of the disordered alloys and their most stable crystal phase structures explains the better glass formability of the CuZr2 alloy.

URL<Go to ISI>://WOS:000310854700005
Alternate JournalPhilos. Mag.