Short- and medium-range order in Zr80Pt20 liquids

Article

关键词: QUASI-CRYSTALLINE PHASE;    TOTAL-ENERGY CALCULATIONS;    WAVE BASIS-SET;    MOLECULAR-DYNAMICS;    METALLIC-GLASS;    ELECTROSTATIC LEVITATOR;    BINARY-ALLOYS;    ZR-PD;    NI;    CU;   

DOI  :  10.1103/PhysRevB.83.184109

来源: SCIE

【 摘 要 】

The atomic structures in equilibrium and supercooled liquids of Zr80Pt20 were determined as a function of temperature by in situ high-energy synchrotron diffraction studies of the levitated liquids (containerless processing) using the beamline electrostatic levitation (BESL) technique. The presence of a pronounced pre-peak at q similar to 1.7 angstrom(-1) in the static structure factor indicates medium-range order (MRO) in the liquid. The position and intensity of the pre-peak remain constant with cooling, indicating that the MRO is already present in the liquid above its melting temperature. An analysis of the liquid atomic structures obtained using the Reverse Monte Carlo method utilizing both the structure factor S(q) from x-ray diffraction experiments and the partial pair-correlation functions from ab initio molecular dynamics simulations show that the pre-peak arises from a Pt-Pt correlation that can be identified with icosahedral short-range order around the Pt atoms. The local atomic ordering is dominated by icosahedral-like structures, raising the nucleation barrier between the liquid and these phases, thus assisting glass formation.

【 授权许可】

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