Structural connection between gallium crystals and near-Tm liquids under ambient pressure
Structural connection between gallium crystals and near-Tm liquids under ambient pressure
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DOI：
10.1016/j.scriptamat.2017.09.019
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发表时间：
2018-01
影响因子：
6
通讯作者：
Feng Zhang;Yang Sun;X. D. Wang;Q. Cao;J. Jiang;Congjun Wang;K. Ho
中科院分区：
文献类型：
--
作者：
Feng Zhang;Yang Sun;X. D. Wang;Q. Cao;J. Jiang;Congjun Wang;K. Ho
用从头算分子动力学模拟方法研究了制备的液态镓的短程结构秩序。我们发现，在400 K时，接近Ga的熔点（Tm），液相中的主导基序与稳定固相Ga- i中的主导基序相同。该基序的强定向键阻止其在液相中成核。同时，Ga液体中还含有一个新发现的基序，与β-Ga和Ga- iii相的基序拓扑结构不同，但又与之相关。该基序在结晶过程中可作为β-Ga或Ga-III的前体。
We study the short-range structural order in liquid gallium prepared by ab initio molecular dynamics simulations. We found that at 400 K, which is close to the melting point (Tm) of Ga, the dominant motif in the liquid phase is identical to that in the stable solid phase Ga-I. Strong directional bonding in this motif prevents it from nucleation in the liquid phase. Meanwhile, a newly identified motif, topologically distinct from yet related to those in β-Ga and Ga-III phases, is also abundant in Ga liquid. This new motif could serve as precursors for β-Ga or Ga-III during crystallization.