Local structures and of Zr-Ti melts

C Zhang and Y Feng and HS Liu and S Szabó and D Holland-Moritz and Z Evenson and F Yang and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 613, 122348 (2023).

DOI: 10.1016/j.jnoncrysol.2023.122348

We developed an accurate model of Zr-Ti melts for classical molecular- dynamics simulations via regauging the existing embedded-atom method (EAM) potential, using particularly the diffusion coefficient data obtained from quasielastic neutron scattering. This EAM potential well reproduces the properties of the melts observed in experiments, including mass density, transport coefficients, melting temperatures, and static structure factors. The latter are also obtained from ab initio simulations. Using the developed EAM potentials, we analyzed the short-range order of the liquids and found a chemically preferred formation of Zr-Zr and Zr-Ti nearest neighbor pairs. When decreasing the temperature the number of icosahedral-like aggregates increases on the expense of more crystal-like structures. This is most pronounced at intermediate alloy compositions. At intermediate compositions also the lowest thermodynamic driving force for crystallization is found, resulting in the largest undercooling ability of the alloys.

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