HitDIC software with graphical user interface for automatic development of diffusion databases in multicomponent alloys

Abstract

Diffusion databases serve as essential parameters for computational simulations and designs of materials. But how to efficiently acquire diffusion information remains as one challenging task for the construction of material databases. The HitDIC (High-throughput Determination of Interdiffusion Coefficients) software integrates numerical inverse method, atomic mobility parameter uncertainty quantification method, and automated parameter optimization method, providing algorithms support for the automated construction of multicomponent alloy diffusion databases. To elevate the user experience and streamline interactions, an intuitive user interface is therefore currently designed and developed. Data curation, pre-processing and algorithm-driven assessment aiming at developing high-quality atomic mobility database are therefore made accessible to users with varying levels of technical expertise. Post-processing and manipulating diffusion information from developed diffusion database are also provided so as to facilitate their applications for material computational design based on diffusion data. One can freely access to the Windows version of HitDIC with graphical user interface released through https://hitdic.com.