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Published on: May 15, 2017
Liquid-Liquid Phase Transitions in Silicon
M W C Dharma-Wardana1, Dennis D Klug1, Richard C Remsing2
1National Research Council of Canada, Ottawa K1A 0R6, Canada.
Abstract:
We use computationally simple neutral pseudoatom ("average atom") density functional theory (DFT) and standard DFT to elucidate liquid-liquid phase transitions (LPTs) in liquid silicon. 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 transient covalent bonding picture.
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