Revisiting anomalous structures in liquid Ga

Abstract

In terms of an interatomic pair potential, which well characterizes the dynamic properties of liquid Ga, we investigate again the origin of the well known high-q shoulder in the static structure factor of the liquid. Similar to the results of Gong's simulation at high temperature, dimers with extremely short bond lengths are indeed found in our model just above the melting point, but our results indicate that it is unlikely for the high-q shoulder to be produced by these dimers. Instead, based on our model, the high-q shoulder is resulted from some medium-range order, which is related to the structures beyond the first shell of the radial distribution function, caused by Friedel oscillations within a nanoscale range.

Thermodynamic properties of liquid gallium from picosecond acoustic velocity measurements

“…In this simple scheme, from the value of B 0 = 1 3 (m + n + 6) we can deduce the repulsive term n = 5.7. This soft repulsive core agrees well with the interatomic pair potential proposed by Tsai [23] which argues against the description of liquid gallium as a hard spheres liquid.…”

Temperature-dependent structure evolution in liquid gallium

“…We statistically analyze the interatomic surroundings of a given atom in liquid Ga and the atoms with only one neighbor atom within the cutoff distance are counted. Note that in the literature the interatomic distance of the covalently-bonded dimers is reported to be 2.484 Å in Ga 8 [57,58]. By considering the temperature dependent interatomic distance of dimers, different cutoff values from 2.44 to 2.56 Å were applied to track the fraction evolution of dimers in the liquid Ga in Fig.…”

“…The covalently-bonded Ga-Ga dimers could persist into high temperature. The presence of the shoulder on the right side of the main peak suggested that the ordering caused by Friedel oscillations within a nanoscale range could still persist in the liquid state [58]. Up to now, however, the possible liquid structural change in the higher temperature of liquid Ga has not been systematically studied in a wide temperature region, and it remains the long-standing ambiguity.…”

Electrical, thermal, and species transport properties of liquid eutectic Ga-In and Ga-In-Sn from first principles

“…The origin of the high-κ side of the first peak in S(κ) was explained with the short-lived covalent dimers 40 and the formation of clusters. 41 However, recent studies 42,43 question these and propose a modulation on the local structures caused by the Friedel oscillations, which are mainly determined by the soft repulsive core. Alloying with In and Sn, and increase in the temperature causes the weakening of this Friedel oscillation, which reduces the modulation and cause the disappearance of the shoulder.…”