Brunel University London
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A joint diffusion/collision model for crystal growth in pure liquid metals

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posted on 2024-06-14, 08:30 authored by Hua MenHua Men

The kinetics of atomic attachments at the liquid/solid interface is one of the foundations of solidification theory, and to date one of the long-standing questions remains: whether or not the growth is thermal activated in pure liquid metals. Using molecular dynamics simulations and machine learning, I have demonstrated that a considerable fraction of liquid atoms at the interfaces of Al(111), (110) and (100) needs thermal activation for growth to take place while the others attach to the crystal without an energy barrier. My joint diffusion/collision model is proved to be robust in predicting the general growth behaviour of pure metals. Here, I show this model is able to quantitatively describe the temperature dependence of growth kinetics and to properly interpret some important experimental observations, and it significantly advances our understanding of solidification theory and also is useful for modelling solidification, phase change materials and lithium dendrite growth in lithium-ion battery.

Funding

Future Liquid Metal Engineering Hub

Engineering and Physical Sciences Research Council

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STEP Aluminium

Engineering and Physical Sciences Research Council

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Tier 2 Hub in Materials and Molecular Modelling

Engineering and Physical Sciences Research Council

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The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

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