First-principles study of ternary fcc solution phases from special quasirandom structures

First-principles study of ternary fcc solution phases from special quasirandom structures

In the present work, ternary special quasirandom structures SQSs for a fcc solid solution phase are generated at different compositions, xA=xB=xC= 1 3 and xA= 1 2 , xB=xC= 1 4 , whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-pri...

Thermodynamic properties of binary HCP solution phases from special quasirandom structures

Three different special quasirandom structures (SQS) of the substitutional hcp A1−xBx binary random solutions (x = 0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used ...

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters an...

Efficient stochastic generation of special quasirandom structures

We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the dis...

First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method