Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces
统计力学
2009-10-31 v1 材料科学
摘要
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.
引用
@article{arxiv.cond-mat/9903156,
title = {Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces},
author = {Ruslan L. Davidchack and Brian. B. Laird},
journal= {arXiv preprint arXiv:cond-mat/9903156},
year = {2009}
}
备注
7 pages, 7 figures, to appear in Molecular Physics