Rol rasčetov elektronnoj struktury iz pervych principov v sovremennom materialovedenii, časť I

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Title in English The role of ab initio electronic structure calculations in contemporary materials science, part I
Authors

ŠOB Mojmír FRIÁK Martin WANG Ligen KURIPLACH Jan VITEK Václav

Year of publication 2007
Type Article in Periodical
Magazine / Source Journal of Functional Materials
MU Faculty or unit

Faculty of Science

Citation
Field Solid matter physics and magnetism
Keywords electronic structure; computational materials science; magnetism; grain boundaries; theoretical strength
Description The state-of-the-art ab initio electronic structure calculation methods in solids are briefly reviewed and their role in contemporary materials science is discussed. Their applications are illustrated on the following problems: (i) magnetism of iron and its changes during phase transformations, (ii) theoretical tensile strength of metals and intermetallics, (iii) generation of interatomic potentials for large-scale computer simulations of defect configurations, (iv) positron annihilation studies of nanocrystalline materials.
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