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We present results of \textit{ab initio} molecular dynamics study of astructural transformation occurring in hot liquid sulfur under high pressure,which corresponds to the chain-breakage phenomenon recently observedexperimentally by Liu \textit{et al.} [1] and to the electronic transitionreported by Brazhkin \textit{et al.} [2,3]. We performed an extensive\textit{ab initio} study and confirmed the existence of one transformationseparating two distinct liquid polymeric phases: one composed of shortchain-like fragments and another one with very long chains. We have notobserved additional transformations reported in Refs. [2,3] and in the recenttheoretical study by Zhao and Mu [4] and our findings are in agreement with themost recent experiment [1]. We offer a structural description of thisliquid-liquid transformation in terms of chain lengths, cross-linking andgeometry and investigate several physical properties. We conclude that thetransformation is accompanied by changes in configurational energy and entropyas well as in diffusion coefficient and electronic properties(semiconductor-metal transition), but no density discontinuity was found. Wealso describe analogy of the investigated phenomenon to similar processespresent in two other chalcogenes selenium and tellurium. Finally, we discusspossibility of a critical point terminating the studied transition in relationto the long-known behavior of ambient-pressure heated sulfur melt.

Structural transformation between long and short-chain form of liquid sulfur from \textit{ab initio} molecular dynamics