论文标题
硅液液相变
Liquid-liquid Phase transitions in silicon
论文作者
论文摘要
我们使用计算简单的中性伪原子（“平均原子”）单中心密度功能理论（DFT）和标准的N-中心DFT-分子动力学模拟，以在1200K的超冷液体硅中阐明液态液相变（LPTS），在1200K处于硅胶，在硅胶下，以及在温暖密集的情况下（Evensense Matsess Pressive）。发现了电离驱动的过渡和三个LPT，包括已知的LPT接近2.5 g/cm $^3 $。他们甚至达到1 ev都很强大。据报道，两对分布的功能，对电势，电导率和压缩性。 LPT在费米能量的电子散射的费米液体图片中阐明，该图片与通常的瞬态共价键合图像相辅相成。
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid silicon at 1200K ,and also in silicon under warm-dense matter conditions up to 11604k (1 eV). An ionization-driven transition and three LPTs including the known LPT near 2.5 g/cm$^3$ are found. They are robust even to 1 eV. The pair distributions functions, pair potentials, electrical conductivities, and compressibilites are reported. The LPTs are elucidated within a Fermi liquid picture of electron scattering at the Fermi energy that complements the usual transient covalent bonding picture.
