2006/07/14 by Dongwon Shin, Raymundo Arróyave, Zi‐Kui Liu +2
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Binary number #Chemistry #Condensed matter physics #Crystallography #Enthalpy #Intermetallics and Advanced Alloy Properties #Lattice (music) #Magnesium Alloys: Properties and Applications #Materials science #Mathematics #Microstructure and mechanical properties #Physics #Relaxation (psychology) #Solid solution #Standard enthalpy change of formation #Statistical physics #Thermodynamics #Work (physics) #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevb.74.024204
published as Phys. Rev. B 74, 024204 (2006) · 15 pages, 8 figures
openalex publication_date 2006/07/14 · arxiv created 2007/08/29 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Three different special quasirandom structures (SQS's) of the substitutional hcp A_1\ensuremath-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 to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.