Embedded atom method potentials for Ce-Ni binary alloy

YW Lei and XR Sun and RL Zhou and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 1-8 (2018).

DOI: 10.1016/j.commatsci.2018.03.060

A new embedded-atom method (EAM) potential of Ce-Ni has been constructed based on the experimental and first-principles data with a variety of physical properties. The potential accurately reproduces the equilibrium lattice constant, cohesive energy, vacancy and interstitial formation energy, elastic constants, phonon dispersion and radial distribution functions of liquid amorphous structures of the alloys. With this potential, we investigated the glass forming ability and dynamic behavior of a deep-eutectic liquid Ce80Ni20. The simulated results of Ce80Ni20 metallic glass shows good agreement with related experimental data eg. the glass transition temperature and self-diffusion constant of Ni.

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