Method for Computing Short-Range Forces between Solid-Liquid Interfaces Driving Grain Boundary Premelting

Autor:	Hoyt, J. J., Olmsted, David, Jindal, Saryu, Asta, Mark, Karma, Alain
Rok vydání:	2008
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevE.79.020601
Popis:	We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is based on monitoring the fluctuations of the liquid layer width at different temperatures to extract the excess interfacial free-energy as a function of this width. The method is illustrated for a high energy Sigma 9 twist boundary in pure Ni. The short-range repulsion driving premelting is found to be dominant in comparison to long-range dispersion and entropic forces and consistent with previous experimental findings that nanometer-scale layer widths may only be observed very close to the melting point. Comment: 5 pages, four figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0809.2358 Zobrazit plný text záznamu View this record from Arxiv