Bohr's correspondence principle for atomic transport calculations

Autor:	Ramunni, Viviana P., Rivas, Alejandro M. F.
Rok vydání:	2015
Předmět:	Condensed Matter - Materials Science Condensed Matter - Other Condensed Matter Quantum Physics
Druh dokumentu:	Working Paper
Popis:	In this work we perform a comparison between Classical Molecular Static (CMS) and quantum Density Functional Theory (DFT) calculations in order to obtain the diffusion coefficients for diluted \emph{Fe-Cr} alloys. We show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT approach to the classical ones obtained with CMS. Quantum coherence effects play a crucial role in the difference arising between CMS and DFT calculations. Also, thermal contact with the environment destroys quantum coherent effects making the classical behavior to emerge. Indeed, CMS calculations are in good agreement with available experimental data. We claim that, the atomic diffusion process in metals is a classical phenomena. Then, if reliable semi empirical potentials are available, a classical treatment of the atomic transport in metals is much convenient than DFT. Comment: 4 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1503.07762 Zobrazit plný text záznamu View this record from Arxiv