Computational diffusion kinetics and its applications in study and design of rare metallic materials

Computational diffusion kinetics (CDK), with a spirit of and being coupled with the computational thermodynamics (CT, or called as the CALPHAD technique), plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials. This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys, which was largely performed in the authors’ group. It ends with one representative example of the applications of CDK, coupled with CT, quantitative phase field, and three-dimensional (3D) statistical calculation, in designing the heat-treatment schedule for the dual phase (α + β) Ti–6Al–4V alloys.