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Compression of sodium-filled and empty open-frameworkSi24under quasihydrostatic and nonhydrostatic conditions
Physical Review B ( IF 3.2 ) Pub Date : 2020-09-18 , DOI: 10.1103/physrevb.102.094107
Thomas B. Shiell , Timothy A. Strobel

Isothermal equations of state were determined for the open-framework silicon allotrope Si24 and its sodium-filled precursor (Na4Si24) using different pressure media including hydrogen and argon, and with no pressure medium. Si24 does not transform into diamond-cubic silicon under compression, and the low-density phase possesses a bulk modulus of 91(2) GPa. The sodium-filled precursor exhibits a comparable volumetric compressibility with different axial trends that are explained by the crystallographic structure. Above 11 GPa, Si24 transforms to the β-tin structure, followed by other high-pressure silicon allotropes similar to diamond-cubic silicon, driven by a large increase in density. Small molecules such as H2 do not enter the channels of Si24 during compression at room temperature, however, hydrostaticity strongly influences the transformation pressure and range of coexistence with other phases including β-Sn, Imma, and simple-hexagonal Si.

中文翻译:

准静水和非静水条件下充满钠的空的开放骨架Si24的压缩

确定了开放骨架硅同素异形体的等温状态方程 24 及其钠填充前体 424 使用包括氢气和氩气在内的不同压力介质,并且没有压力介质。 24在压缩下不会转变成金刚石立方硅,并且低密度相的体积模量为91(2)GPa。钠填充的前体表现出相当的体积可压缩性,具有不同的轴向趋势,这由晶体结构解释。高于11 GPa,24转变为β-锡结构,然后是其他密度与金刚石立方晶硅相似的高压硅同素异形体,这是由于密度的大幅提高所致。小分子如H2 不要进入 24 但是,在室温下压缩时,静水压会强烈影响相变压力和与其他相(包括β-Sn, 一世一种,和简单的六边形Si。
更新日期:2020-09-20
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