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Correlation between local structure of melts and glass forming ability for Fe_(70)EM_(10)B_(20) (EM = early transition metal) alloys

机译:Fe_(70)EM_(10)B_(20)(EM =早期过渡金属)合金的熔体局部结构与玻璃形成能力之间的相关性

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摘要

The structures of several Fe_(70)EM_(10)B_(20) (EM = early transition metal) melts are investigated by ab initio molecular dynamics simulation. By combining size and chemical bonding effects, it is clear that different EM elements are associated with different degrees of structural complexity of molten structure which can be observed in the curves of the concentration correlation function. Moreover, Voronoi polyhedron analysis shows that adding EM elements to the liquid structures leads to topological distortion and influences the fractions of main Kasper polyhedra around B atoms. These structural feathers are closely correlated with their glass forming ability as observed in experiment. We further suggest that the concentration correlation function may serve as an efficient tool to evaluate glass forming ability in multiple component alloys.
机译:通过从头算分子动力学模拟研究了几种Fe_(70)EM_(10)B_(20)(EM =早期过渡金属)熔体的结构。通过结合尺寸和化学键合效应,很明显,不同的EM元素与熔融结构的不同程度的结构复杂性相关联,这可以在浓度相关函数的曲线中观察到。此外,Voronoi多面体分析表明,将EM元素添加到液体结构中会导致拓扑变形并影响围绕B原子的主要Kasper多面体的分数。在实验中观察到,这些结构性羽毛与它们的玻璃形成能力紧密相关。我们进一步建议,浓度相关函数可以作为评估多组分合金中玻璃形成能力的有效工具。

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