Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations Article Swipe

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Lucas P. Kreuzer , Fan Yang , Andreas Mayer , N. Jakse ·

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2412.03741

First-principle based molecular-dynamics simulations have been performed for binary Cu$_x$Ti$_{1-x}$ (x = 0.31, 0.50, and 0.76) alloys to investigate the relationship between local structure and dynamical properties in the liquid and undercooled melt. The undercooled melts show a pronounced short-range order, majorly a five-fold symmetry (FFS) around the Cu atoms, which competes with bcc ordering. This complex SRO is also reflected in the partial coordination numbers, where mainly a Z12 coordination is present around Cu, which corresponds to an icosahedral ordering. Higher coordination numbers were obtained for Ti compatible with Frank-Kasper polyhedra. The increasing Frank-Kasper polyhedra coordination scenario around Ti impacts on the interatomic distances of Ti atoms, which increase with increasing Ti content. The Cu$_{50}$Ti$_{50}$ composition exhibits the highest FFS ordering and amount of Frank-Kasper polyhedra, which explains the slowest melt dynamics, found experimentally and in simulations for this composition. Thus, our results suggest that the high undercooling degree and glass-forming ability of binary CuTi alloys, originates from the high complexity of the local structure rather than due to the preferred formation of Cu-Ti pairs, as Cu-Ti interactions were found to be weak.

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Molecular dynamics Dynamics (music) Ab initio Materials science Chemical physics Ab initio quantum chemistry methods Statistical physics Computational chemistry Chemistry Physics Molecule Quantum mechanics Acoustics

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Type: preprint
Language: en
Landing Page: http://arxiv.org/abs/2412.03741
PDF: https://arxiv.org/pdf/2412.03741
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DOI: https://doi.org/10.48550/arxiv.2412.03741

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Title: Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations

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Language: en

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Publication year: 2024

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Publication date: 2024-12-04

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Authors: Lucas P. Kreuzer, Fan Yang, Andreas Mayer, N. Jakse

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Landing page: https://arxiv.org/abs/2412.03741

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Concepts: Molecular dynamics, Dynamics (music), Ab initio, Materials science, Chemical physics, Ab initio quantum chemistry methods, Statistical physics, Computational chemistry, Chemistry, Physics, Molecule, Quantum mechanics, Acoustics

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