Experimental and computational study of the liquid-solid transition in tin.

Foiles, Stephen Martin ; Davis, Jean-Paul

Sandia National Laboratories

关键词: Compression;    Molecular Dynamics Method Molecular Dynamics.;    Free Energy;    36 Materials Science;    Thickness;   

DOI  :  10.2172/875625
RP-ID  :  SAND2005-6522
RP-ID  :  AC04-94AL85000
RP-ID  :  875625

美国|英语

来源: UNT Digital Library

【 摘 要 】

An experimental technique was developed to perform isentropic compression of heated liquid tin samples at the Z Accelerator, and multiple such experiments were performed to investigate solidification under rapid compression. Preliminary analyses, using two different methods, of data from experiments with high uncertainty in sample thickness suggest that solidification can begin to occur during isentropic compression on time scales of less than 100 ns. Repeatability of this result has not been confirmed due to technical issues on the subsequent experiments performed. First-principles molecular-dynamics calculations based on density-functional theory showed good agreement with experimentally-determined structure factors for liquid tin, and were used to investigate the equation of state and develop a novel interatomic pseudo-potential for liquid tin and its high-pressure solid phase. Empirical-potential molecular-dynamics calculations, using the new potential, gave results for the solid-liquid interface velocity, which was found to vary linearly with difference in free energy between the solid and liquid phases, as well as the liquidus, the maximum over-pressurization, and the solid-liquid interfacial energy. These data will prove useful in future modeling of solidification kinetics for liquid tin.