Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

摘要: Abstract The origin of different melting points between Al 2 Cu and Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures structure information both crystal liquid phases have analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy phase, consistent with these two alloys. Whereas, it seems SOC no effect formation phase. Possible mechanism reduced at phase proposed. Our results are helpful to understand glass ability difference Au.