Structure of the liquid-vapor interfaces of Ga, In and the eutectic Ga-In alloy-an ab initio study

Autor:	D. J. González, L E González
Rok vydání:	2011
Předmět:	Chemistry Alloy Ab initio Ionic bonding Thermodynamics engineering.material Condensed Matter Physics Surface tension Crystallography engineering Periodic boundary conditions General Materials Science Layering Layer (electronics) Eutectic system
Zdroj:	Journal of physics. Condensed matter : an Institute of Physics journal. 20(11)
ISSN:	0953-8984
Popis:	We report the results of ab initio molecular dynamics simulations for the liquid–vapor interface of the liquid metals Ga, In and the eutectic binary alloy Ga–In (16.5% In) for which experimental data are available. The study was performed by using samples of 3000 particles in a slab geometry with periodic boundary conditions. In those systems, the total ionic density distributions along the normal to the interface display some layering and in the case of the Ga–In alloy there appears a highly enriched layer of the lower surface tension component located outermost at the interface. The results are compared with the available experimental data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff6ebc269876b3972a2d9463dba4ee81 https://pubmed.ncbi.nlm.nih.gov/21694211 Zobrazit plný text záznamu