Abstract
In this paper, a general and effective strategy was first developed to maintain the CALPHAD atomic mobility database of multicomponent systems, based on the pragmatic numerical method and freely accessible HitDIC software, and then applied to update the atomic mobility descriptions of the hcp Mg–Al–Zn, Mg–Al–Sn, and Mg–Al–Zn–Sn systems. A set of the self-consistent atomic mobility database of the hcp Mg–Al–Zn–Sn system was established following the new strategy presented. A comprehensive comparison between the model-predicted composition–distance profiles/inter-diffusivities in the hcp Mg–Al–Zn, Mg–Al–Sn, and Mg–Al–Zn–Sn systems from the presently updated atomic mobilities and those from the previous ones that used the traditional method indicated that significant improvement can be achieved utilizing the new strategy, especially in the cases with sufficient experimental composition–distance profiles and/or in higher-order systems. Furthermore, it is anticipated that the proposed strategy can serve as a standard for maintaining the CALPHAD atomic mobility database in different multicomponent systems.
Highlights
As is well known, the mechanical properties of metallic materials, such as strength, ductility, and hardness, are closely related to their microstructural formation during various preparation processes such as solidification, solid solution, and aging [1,2]
While for the boundary quaternary and higher-order systems, some new experimental composition–distance profiles from the diffusion couples/multiples may appear and only be used to validate the established atomic mobility database, it cannot be directly employed to update the database [21] according to the traditional approach to CALPHAD database development
The atomic mobilities in the hcp Mg– Al–Zn and hcp Mg–Al–Sn ternary systems were first updated by fixing the atomic mobilities in boundary binaries, from which the atomic mobility database in the hcp Mg–Al–Zn–Sn quaternary system was established
Summary
The mechanical properties of metallic materials, such as strength, ductility, and hardness, are closely related to their microstructural formation during various preparation processes such as solidification, solid solution, and aging [1,2]. While for the boundary quaternary and higher-order systems, some new experimental composition–distance profiles from the diffusion couples/multiples may appear and only be used to validate the established atomic mobility database, it cannot be directly employed to update the database [21] according to the traditional approach to CALPHAD database development. Two of the present authors [22] developed a computational framework for the establishment of an atomic mobility database directly from the experimental composition–distance profiles based on the pragmatic numerical inverse method [16] and incorporated it into the freely accessible HitDIC (High-Throughput Determination of Interdiffusion Coefficients, https://hitdic.com/, accessed on 17 October 2021, version 2.3.0) software [23].
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