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- Article name
- APPLICATION OF COMPUTER TECHNOLOGIES FOR AN ESTIMATION OF INFLUENCE IMPURITY ATOMS OF IRON, COBALT, NICKEL AT THE SELF-CONSISTENTLY CALCULATION OF ELECTRONICS STRUCTURE ON RESIDUAL RESISTANCE OF AL CLUSTERS IN NANOSIZE A RANGE
- Authors
- Gorbunov V. A., , vagor@mh.vstu.tdu.ru, Vologda State Technical University, Vologda, Russia
- Keywords
- computer technologies / clusters / impurity atoms / the self-consistently calculation / electronics structure / residual resistance / nanosize
- Year
- 2009 Issue 3 Pages 66 - 70
- Code EDN
- Code DOI
- Abstract
- The calculations in a range from 1 up to 100 nm involve researchers because of an opportunity receptions of concrete materials with beforehand set unique properties. It is a modern, new scientific reality. The given work is reflection new tendencies. In work calculation with application of computer technologies are presented. The size dependence of the electronic structure of Al clusters containing 3d impurity atoms, Fe, Co and Ni, has been self-consistently calculated within the model of an atom built-in in a spherical jellium cluster and the local-density functional theory. It is found that the electronic structure of Al jellium clusters containing an 3d atom at the center periodically changes with an increase in cluster size. In the further it is supposed with utilization of physical modeling on the basis of a package VASP (Vienna ab-inito simulation package) to develop a technique of calculations for group of the transitive metals widely used in the industry and metallurgy.
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