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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >First-principles coexistence simulations of supercooled liquid silicon
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First-principles coexistence simulations of supercooled liquid silicon

机译：过冷液态硅的第一性原理共存模拟

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摘要

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.
机译：我们对过冷液态硅的低密度相和高密度相进行了第一性原理共存模拟，并为温度-压力平面中的共存线找到了负斜率。硅两相的电子密度图和电子定位函数图显示出明显的差异。计算得出的差异表明，与高密度液体相比，低密度液体中存在更多的局部电子，这是由于共价键数量增加所致，这进一步解释了两相共存方案中的负斜率。这与在低密度液体硅中存在伪间隙，在高密度液体中不存在伪间隙，显示出金属行为是一致的。

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