Publication details
Rol rasčetov elektronnoj struktury iz pervych principov v sovremennom materialovedenii, časť I
| Title in English | The role of ab initio electronic structure calculations in contemporary materials science, part I |
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| Authors | |
| Year of publication | 2007 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Functional Materials |
| MU Faculty or unit | |
| 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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