The Packing of Helical and Zigzag Chains and Distribution of Interstitial Voids in Expanded Liquid Se near the Semiconductor to Metal Transition
The Packing of Helical and Zigzag Chains and Distribution of Interstitial Voids in Expanded Liquid Se near the Semiconductor to Metal Transition
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半导体到金属转变附近膨胀液态硒中螺旋链和锯齿链的堆积以及间隙空隙的分布
DOI：
10.1051/epjconf/201715101003
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发表时间：
2017
影响因子：
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通讯作者：
Hideoki Hoshino4 Takashi Odagaki and Friedrich Hensel
中科院分区：
文献类型：
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作者：
Kenji Maruyama;Satoshi Hiroi (Sato);Hirohisa Endo;Hideoki Hoshino4 Takashi Odagaki and Friedrich Hensel
采用反向蒙特卡罗（RMC）和Voronoi-Delaunay（VD）空穴分析方法，研究了膨胀液态Se在沿着d = 3.4 g/cm 3等容线上半导体（SC）向金属（M）转变附近的链构型变化.链段支撑的空隙尺寸（rV）的分布以及与链段上第4 ~ 6个相邻原子的距离提供了有关平面锯齿形链堆叠的信息，该链由空隙补偿（L-空隙，rV~ 3.6 Å），从而导致金属域的形成。在SC-M过渡区附近，Z和H链段的NZ/NH数分数增加。
The reverse Monte Carlo (RMC) and Voronoi-Delaunay (VD) void analyses were applied to study the modification of chain geometries near the semiconductor (SC) to metal (M) transition in expanded liquid Se along the isochore ofd= 3.4 g/cm3.Fluctuations of dihedral angles with increasing temperature and pressure cause modification of the helical (H) chain to the planar zigzag (Z) chain conformations. The distribution of voids size (rV) supported by chain segments and distances to the 4th ~ 6th neighbor atoms on the chain segments provide information on the stacking of planar zigzag chains compensated by empty space (L-voids,rV~ 3.6 Å) which leads to the formation of metallic domains. Near SC-M transition region the number fractionNZ/NHfor Z and H chain segments increases.