Probing the Local Site Disorder and Distortion in Pyrochlore High-Entropy Oxides.

High-entropy oxides (HEOs) have attracted great interest in diverse fields because of their inherent opportunities to tailor and combine materials functionalities. The control of local order/disorder in the class is by extension a grand challenge toward realizing their vast potential. Here we report the first examples of pyrochlore HEOs with five M-site cations, for NdMO, in which the local structure has been investigated by neutron diffraction and pair distribution function (PDF) analysis.

Lattice distortion inducing local antiferromagnetic behaviors in FeAl alloys.

In this work, we study the local magnetic moment as a function of order degree in solid-solution FeAl alloys. Using the combination ofmethod and similar atomic environment model, we find that the decrease of magnetic moment, even antiferromagnetic behavior, of the Fe atoms derives from the distorted local atomic clusters centered at Fe atoms on the Fe-atom sublattice sites in B2 FeAl alloys. While the local magnetic moment of Fe atoms is up to 2.

An n-body potential for a Zr-Nb system based on the embedded-atom method.

A novel n-body potential for an Zr-Nb system was developed in the framework of the embedded-atom method. All the parameters of the constructed potential have been systematically evaluated by fitting to the ground state properties obtained from experimental measurements and first-principles calculations for pure elements and some alloys. It is shown that most of the static thermodynamics properties for Zr and Nb can be well reproduced by using the present potential.