Although long assumed to have an important role in the suppression of crystallization and the development of glassformers, the effect of local fivefold symmetry has never been directly tested. Here we consider whether such suppression of crystallization has a kinetic or thermodynamic nature and investigate its mechanism. We introduce a model in which the degree of fivefold symmetry can be tuned by favouring arrangements of particles in pentagonal bipyramids. We thus show that fivefold symmetry has both kinetic and thermodynamic effects on the mechanism of crystallization to a face-centred cubic crystal. Our results suggest that the mechanism of crystallization suppression is related to the surface tension between fluid and crystal. Interestingly, the degree of fivefold symmetry has little effect on crystal growth rate, suggesting that growth may be only weakly coupled to fluid structure in hard sphere like systems. Upon increasing the fivefold symmetry, we find a first-order transition to an alternative icosahedra-rich phase. At intermediate bias strengths we find a one-component glassformer.
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http://dx.doi.org/10.1038/ncomms13225 | DOI Listing |
Materials (Basel)
October 2024
School of Materials Science and Engineering, Liaocheng University, Liaocheng 252000, China.
The formation criteria of the LPSO phase are important for the design of long-period stacking-ordered (LPSO) Mg alloys. This work focuses on Type I LPSO Mg-Y-X alloys and attempts to explore the formation criteria of the LPSO phase from the perspective of liquid-solid correlation. With the aid of molecular dynamics simulation, liquid Mg-Y-X alloys are investigated to obtain the common liquid characteristics from the reported Type I LPSO Mg-Y-X alloys.
View Article and Find Full Text PDFScience
October 2024
Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf, Germany.
Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. We combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units ("cages") that form robust building blocks of distinct GB phases.
View Article and Find Full Text PDFPhys Rev Lett
September 2024
School of Physics, Beijing Institute of Technology, Beijing 100081, China.
Phys Chem Chem Phys
October 2024
School of Nuclear Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
The structure and dynamic properties of Cs in the mixed system of LiCl-KCl molten salt and a liquid metal (Bi and Pb) electrode are investigated through first-principles molecular dynamics simulation. It is found that the dynamic properties of different ions in molten salt could be significantly affected when the liquid metal electrode is coupled and this influence varies with the type of liquid metal applied. The microstructures of the mixed systems of molten salt and liquid metal electrode: MS-Cs-Bi, MS-CsCl-Bi, MS-Cs-Pb, and MS-CsCl-Pb, are also investigated by the bond angle distribution function, Voronoi tessellation analysis, five-fold symmetry parameter, and bond-orientational order parameter.
View Article and Find Full Text PDFIUCrdata
June 2024
School of Chemical Sciences University of Chinese Academy of Sciences, 101408 Beijing People's Republic of China.
The title compound, [Fe(CHNO)Cl], crystallizes in space group 2. The central Fe cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.
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