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

Temperature-dependent structure evolution in liquid gallium

“…Recently, it was also revealed in pure liquid Ce [20], supercooled liquid Zr 41.2 Ti 13.8 Cu 12.5 Ni 10 Be 22.5 [23] and liquid La 50 Al 35 Ni 15 [47], remaining as an intriguing but still elusive phenomenon in metallic liquids. For several monoatomic metallic liquids (i.e., Al, Zn, Sn and In), Lou et al [21] found that the interatomic distances between the center atom and those on the first shell contract with increasing temperature, which promotes deeper understanding on the atomic structure evolution in metallic liquids [22,[24][25][26][27]29,[31][32][33][34][36][37][38]51]. The wide liquid region of gallium (Ga) with a low melting temperature (303 K) and extremely high boiling point (2477 K) at atmospheric pressure could facilitate a detailed study of its temperature-dependent liquid structure.…”