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Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces

Ruslan L. Davidchack·Brian. B. Laird
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Abstract

We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our previous work, [Phys. Rev. E 54, R5905 (1996)], in which preliminary data for the (100) interface were reported. Density and diffusion profiles on both fine- and course-grained scales are calculated and analyzed leading to the conclusion that equilibrium interfacial segregation is minimal in this system.

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Ruslan L. Davidchack, Brian. B. Laird. 1999-03-10. Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces. https://doi.org/10.1080/002689799163244

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