Short range order in anomalous liquid metals

Evolution of short range order in Ar: Liquid to glass and solid transitions–A computational study

“…Furthermore, no support for an icosahedral SRO is found in our data. Our results for the SRO in the liquid (bcc-like) agree with previous studies [28][29][30] and for the glass (fcc-like) at slower cooling rates with Ref. 21.…”

“…This approach dates back to the early 20th century and several variants have been proposed over the years which are simple and possibly provide physical insight as proposed by Prins and Petersen 26 and emphasized by Frenkel. 27 The QCM has been recently shown to successfully reproduce the RDF of simple elemental liquids such as Ar and Cu 28 as well anomalous elemental liquids of columns IV and V 29,30 respectively and is commonly applied to identify the "structural" order in liquids, e.g., Ref. 31.…”

“…In contrast, other computational studies on nucleation of a solid from a Lennard-Jones liquid concluded that the undercooled systems exhibit bcc ordering. 22,28,34 Glass transition in simple Lennard-Jones liquids was studied in relatively small systems, with cooling rates of the order of 10 11 K/s. 19,20,32 The glass transition temperature was identified by empirical methods such as extrapolation 19 of thermophysical properties such as volume or enthalpy versus temperature or by analyzing the radial distribution function using the Wendt-Abraham procedure.…”

Short range order in elemental liquids of column IV

“…We remark that bcc-like short range order is typical l-Si@1678 K ** ** 0.0316 0.0290 0.0463 ** ** l-Ge@1254 K ** ** ** 0.0273 ** ** ** l-Sn@573 K ** ** ** 0.0276 ** ** ** l-Pb@673 K ** ** ** ** ** ** ** of closed shell liquids, e.g., Ar. 23 The resulting best fits are exhibited in Fig. 4.…”

“…19 By using an asymptotic analysis of the structure factor, we found that it is possible to extend the experimentally measured range of the wavevector and obtain high quality radial distribution functions in a stable algorithm, provided the original data extended to approximately three times the wavevector of the main scattering peak. 13 These high quality radial distribution functions can then be analysed within the quasi-crystalline model (QCM) [19][20][21][22][23] which has been demonstrated to be able to identify and interpret trends and changes in the short range order of the liquid structure. 19 The QCM approach is not unique in interpreting the structure of liquids, and alternative approaches such as reverse Monte Carlo and molecular dynamics exist.…”