Short range order in elemental liquids of column IV

M Mayo; S Shor; E Yahel; G Makov

doi:10.1063/1.4921137

Short range order in elemental liquids of column IV

J Chem Phys. 2015 May 21;142(19):194501. doi: 10.1063/1.4921137.

Authors

M Mayo¹, S Shor², E Yahel³, G Makov²

Affiliations

¹ Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
² Materials Engineering Department, Ben-Gurion University of the Negev, 84105 Beer-Sheva, Israel.
³ Physics Department, Nuclear Research Centre-Negev, 84190 Beer-Sheva, Israel.

PMID: 26001463
DOI: 10.1063/1.4921137

Abstract

The short range order (SRO) in liquid elements of column IV is analysed within the quasi-crystalline model across a wide range of temperatures. It is found that l-Si, Ge, and Sn are well described with a beta-tin like SRO. In contrast, Pb retains a bcc-like SRO similar to other simple elemental liquids. However, a distinction is found between the SRO in Si and Ge and that in Sn, where the latter has a more rigid structure. This difference persists across the entire temperature range examined but is overcome in Si at pressures above 8 GPa, where the liquid structure evolves towards that of Sn.