Shoulder-peak formation in the process of quenching
Shoulder-peak formation in the process of quenching
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DOI：
10.1103/physrevb.68.024210
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发表时间：
2003-07
影响因子：
3.7
通讯作者：
Li Hui
中科院分区：
文献类型：
--
作者：
Li Hui
本文首次报道了中阶液体中的肩峰，并通过分子动力学计算分析了其来源。令人信服的证据表明，这种结构顺序在对相关函数中表现为肩峰，可以解释为具有共同顶点和面的理想和缺陷二十面体的纠缠和互穿。与化学有序直接相关的键能和几何约束在局部结构形成中起着重要作用。结论是，由于快速冷却，液体能够维持其主要的二十面体局部秩序的存在。结果表明，肩峰诱导的中量程有序应该是二十面体有序液体的共同特征。
The shoulder peak in liquid with medium range order (MRO) is first reported and its origin is analyzed by molecular dynamics calculation in this paper. Convincing evidence is presented that this structural order, manifested by a shoulder peak in the pair correlation function, can be interpreted as entanglement and interpenetration of ideal and defective icosahedra sharing common vertexes and faces. The bond energy which are directly related to chemical ordering, together with the geometrical constraint, play important roles in the local structure formation. It is concluded that liquid is able to sustain the presence of its predominantly icosahedral local order due to quick cooling. The present result thus indicated that shoulder peak induced medium range order should be a common feature of icosahedrally ordered liquids.