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Information × Registration Number 0213U003982, 0112U003448 , R & D reports Title Adoption and usage of grid-technologies for quantum mechanical calculations of the physical properties of metalliferous compunds and simulation of the plastic deformation of constructive metals. popup.stage_title Head Antonov Viсtor Nikolaevich, Registration Date 15-02-2013 Organization G.V. Kyrdyumov Institute for Metall Physics of N.A.S. of Ukraine popup.description2 The institute grid-cluster compute nodes have been supplied with additional memory (80 Gb). By installing a gigabit switch with port aggregation support and its corresponding configuration the rate threshold of the command/data transfer between the grid-cluster nodes have been increased up to 2Gbit/s. A KVM switch with remote control (IP KVM) has been set up and installed. Operations on the grid-cluster support/administration as well as on implementation of the specialized grid software ‘EDGeS Bridge Services’ on a production level functioning have been carried out. The possibilities of gUSE/WS-PGRADE software have been studied and the decision on its future use as an institute grid portal has been made. Simulations of the plastic deformation of Al, Cu, Ni nanocrystals based on the molecular dynamics calculations using the grid-infrastructure have been performed to determine the mechanisms of formation and development of defects in the crystalline state under different conditions of plastic deformation. The analysis of the simulation results has revealed a qualitatively different scenarios of formation and development of defects in the crystalline state (dislocations and point perturbations as atom-vacancy complexes) under different conditions of plastic deformation. Also, results on the texture formation in titanium under deformation, which are in rather good agreement with the experimental data, have been obtained. For a number of diluted magnetic semiconductors and diborides fundamental results on the interplay between their electronic structure and physical properties have been obtained using the author's LMTO software suite and grid-technologies. Product Description popup.authors Бекеньов Л.В. Гордієнко Ю.Г. Кучеренко Ю.М. Плотніков М.О. Сіренко В.Т. popup.nrat_date 2020-04-02 Close