Atomic structure modeling of multi-principal-element alloys by the principle of maximum entropy

Abstract

Atomic structure models of multi-principal-element alloys (or high-entropy alloys) composed of four to eight componential elements in both BCC and FCC lattice structures are built according to the principle of maximum entropy. With the concept of entropic force, the maximum-entropy configurations of these phases are generated through the use of Monte Carlo computer simulation. The efficiency of the maximum-entropy principle in modeling the atomic structure of random solid-solution phases has been demonstrated. The bulk atomic configurations of four real multi-principal-element alloys with four to six element components in either BCC or FCC lattice are studied using these models. © 2013 by the authors; licensee MDPI, Basel, Switzerland.