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Origin of short- and medium-range order in supercooled liquid Ge <sub/>3</sub> Sb <sub/>2</sub> Te <sub/>6</sub> using <i>ab initio</i> molecular dynamics simulations
摘要： Phase-change materials such as Ge-Sb-Te compounds have attracted much attention due to the potential value for electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquid is far from to be deeply understood despite of the inevitable role in both amorphization and crystallization process. To this end, we have studied the dynamics property and structural characteristic of liquid and supercooled liquid Ge3Sb2Te6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obvious enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relation and bond length, rather than just changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight on the origin of local structural order in supercooled liquid Ge3Sb2Te6, which are of great importance for the comprehensive understanding of amorphization and crystallization processes.
关键词： molecular dynamics,phase-change material,supercooled liquid,short-range order
更新于2025-09-23 15:19:57
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Phase relation between supercooled liquid and amorphous silicon
摘要： The phase relation between supercooled liquid silicon (l-Si) and amorphous silicon (a-Si) is discussed based on experimental results. Electrostatically levitated l-Si samples were supercooled down to low temperatures, 300 K below the melting temperature (Tcl: 1683 K), and solidified accompanied by the release of latent heat. It was found that solidified Si samples melted again at 1480 K caused by the latent heat. Also, it was found that the Si samples that rapidly quenched near the solidification temperature contained a large amount of a-Si with tetrahedral coordination. These two findings show that the supercooled l-Si samples solidified into a-Si and a-Si melted, confirming the idea of a first-order phase transition between two metastable phases proposed by Turnbull et al. [Metall. Mater. Trans. A 29, 1825 (1998)].
关键词： supercooled liquid silicon,electrostatic levitation,amorphous silicon,latent heat,phase transition
更新于2025-09-19 17:13:59
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Supercooled Liquid β-Diketones with Mechanoresponsive Emission
摘要： Shear-induced crystallization of dyes in the amorphous state is an effective strategy for generating higher energy emission after mechanical perturbation—a rare phenomenon in mechanoresponsive materials. Recently, we reported that a β-diketone with a 3,4,5-trimethoxy-substituted phenyl ring formed a stable supercooled liquid (SCL) phase after melting and cooling in air. To tune the lifetime of β-diketones in the SCL phase, a series of dyes with 3,4,5-trimethoxy-substituted phenyl rings were synthesized. Derivatives with naphthyl and phenyl rings were prepared in order to modulate crystallization through arene interactions. Additionally, dyes were substituted with alkoxy chains of varying length to promote crystallization through increased van der Waals interactions. Video screening in conjunction with differential scanning calorimetry and X-ray diffraction studies indicated that naphthyl-substituted derivatives exhibited increased melted state lifetimes and that increasing the alkoxy chain length can induce crystallization. Analysis of molecular packing of single crystals of PH, PC1, PC3, and PC5 revealed that the central para-substituted methoxy group of the trimethoxy-substituted ring was forced out of the molecular plane because of steric interactions with neighboring methoxy groups. The stabilities of the SCLs were generally correlated with the torsion angles of the para methoxy groups, where derivatives with smaller angles exhibited faster rates of crystallization. Mechanical perturbation of the SCL phases resulted in shear-induced crystallization of PH, PC1, PC3, and NC6 derivatives. In some cases, traditional mechanochromic luminescence with a crystalline-to-amorphous phase transition was also observed, which indicates that some trimethoxy-substituted β-diketones exhibit more than one type of mechanoresponsive luminescence.
关键词： van der Waals interactions,supercooled liquid (SCL),mechanochromic luminescence,mechanoresponsive materials,X-ray diffraction,β-diketone,Shear-induced crystallization,differential scanning calorimetry
更新于2025-09-19 17:13:59
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Dynamical processes related to viscous flow in a supercooled arsenic selenide glass-forming liquid: Results from high-temperature 77Se NMR spectroscopy
摘要： Dynamical processes in supercooled AsSe9 liquid are studied using 1D and 2D 77Se NMR spectroscopic techniques. The results demonstrate the coexistence of two distinct dynamical processes: one is a slow process related to the chemical exchange between the various Se environments by bond scission/renewal and the other is the fast Se chain segmental motion, which leads to the rapid averaging of the chemical shift anisotropy. The timescales of these two processes become increasingly similar as the glass transition is approached from above. The slow process is found to be closely coupled to viscosity over the entire temperature range of investigation and its activation energy is consistent with the Se-Se/As bond energies. On the other hand, the activation energy of the fast process is significantly higher, which may be indicative of its cooperative nature. This process becomes coupled to viscosity only in the immediate vicinity of the glass transition.
关键词： Supercooled liquid,Relaxation,Chalcogenide,Viscous flow,Glass transition,NMR spectroscopy
更新于2025-09-11 14:15:04