First-principles study of order-disorder transitions in multicomponent solid-solution alloys

Abstract

In this review, we will focus on the recent development of the order-disorder transition in metallic materials. The past decades have witnessed fast development in the first-principles methodologies and their applications to ordering transitions in multi-component alloys, particularly the high-entropy alloys. The driving force for the proceedings comes from (i) the advance of algorithms and increasingly cheaper hardware, and also (ii) the great passion to model alloys with increasing number of components. The review starts with a brief introduction of the history for the ordering transitions. More detailed scientific proceedings prior to the 1970s had been well summarized in Krivoglaz and Smirnov (1965 The Theory of Order-Disorder in Alloys (New York: Elsevier)) and Stoloff and Davies (1968 Prog. Mater. Sci. 13 1–84). In the second part, the methods to study the ordering transitions, primarily on the theoretic methods are introduced. These will include (i) KKR-CPA method and supercell methods for energetic calculations; and (ii) thermodynamic and statistical methods to compute the transition temperatures. The third part will focus on representative applications in alloys, including our own work and many others. This part supplies the primary information of this review to the readers. The fourth part will summarize the connections between ordering transitions and broader physical properties (e.g. the mechanical properties). In the last part, some concluding remarks and perspectives will be given.