Study of pressure-induced amorphization in sulfur using ab initio molecular dynamics

Article

关键词: TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    X-RAY-DIFFRACTION;    SUPERCONDUCTING PROPERTIES;    POLYMERIZATION TRANSITION;    ELECTRONIC-PROPERTIES;    CRYSTAL-STRUCTURE;    ELEMENTAL SULFUR;    CHAIN STRUCTURES;    OPTICAL EVIDENCE;   

DOI  :  10.1103/PhysRevB.85.094112

来源: SCIE

【 摘 要 】

We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S-8 ring molecules we find at room temperature and pressure of 20 GPa a transformation to monoclinic phase where half of the molecules develop a different conformation. Upon further compression, the monoclinic phase undergoes pressure-induced amorphization into an amorphous phase, in agreement with experiments. We study the dynamics of the amorphization transition and investigate the evolution of intra and intermolecular distances in the monoclinic phase in order to provide a microscopic insight into the rings disintegration process leading to amorphization. In the amorphous form we examine the structural properties and discuss its relation to the experimentally found amorphous form and to underlying crystal phases as well. The amorphous form we find appears to correspond to the experimentally observed low-density amorphous form.

【 授权许可】

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