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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Phase Transformations and Microstructural Evolution
Presentation Title An Molecular Dynamics Simulation Study of the Interface Migration Mechanism during B2-B33 Transformation in Ni50Zr50 Alloy
Author(s) Huajing Song, M.I. Mendelev
On-Site Speaker (Planned) Huajing Song
Abstract Scope Molecular dynamics simulations using a Finnis-Sinclair potential for a stoichiometric com- pound Ni50Zr50 binary alloys were performed to determine the atomic mechanisms taking place during the migration of a B2/B33 interface. The free energy difference as a function of temperature between the B2 and B33 phases, which provided the driving force for boundary motion, was determined by a thermodynamic integration procedure. The boundary mobility was obtained and followed an Arrhenius behavior with an activation energy of 88 9 kJ mol^−1, such value is much lower when comparing with other single element phase transformation. The element ordering in the stoichiometric compounds increased the difficulty for atom crossing the interface, which inflected in a higher activation energy comparing with the single element system. The interface growth mechanisms identified here may provide important insights into the mobility of more general incoherent interphase boundaries in stoichiometric compound binary alloys systems.
Proceedings Inclusion? Planned:
Keywords Phase Transformations, Modeling and Simulation, Copper / Nickel / Cobalt

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