A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram
نویسندگان
چکیده
A method is presented adopting the phase coexistence technique within molecular dynamics simulations to identify liquidus and solidus of binary systems. The Compositional Moving Interface applied case study Cu–Ni system compared against a thermodynamic end-point model where input parameters are determined using same MD potential. This simple powerful predict boundary diagram for mixed systems calculated from simulation.
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2021
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2020.110016