Project information
Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds
- Project Identification
- GA202/03/1351
- Project Period
- 1/2003 - 1/2005
- Investor / Pogramme / Project type
-
Czech Science Foundation
- Standard Projects
- MU Faculty or unit
- Faculty of Science
- Keywords
- electronic structure, ab initio calculations, theoretical strength, phase transformations, intermetallic compounds
The aim of the proposed project is to advance our fundamental understanding of strength, stability and phase transformation in prospective intermetallic compounds by first-principles electronic structure calculations. The subject of our study will be the transition metal disilicides TSi2 (T = Mo, W, Nb, Ta, V, Cr, Ti) with the C11b, C40 and C54 structures, which are considered as a very promising basis for a new generation of high-temperature structural materials, and intermetallic compounds Ni3Al and Fe3Al with the L12 and D03 structures. For these compounds, we will simulate a tensile test and calculate theoretical tensile strength for various orientations of the loading axis. Further, we will study the displacive transformation paths connecting various crystal structures and determine their stability. The minima of total energy along transformation paths may correspond to atomic configurations found in extended defects (grain boundaries, antiphase boundaries, dislocation cores) - this correlation will also be analyzed.The calculated results will then provide a basis for construction of semi-empirical bond-order potentials, which will be used for computer simulation of extended defects.
Publications
Total number of publications: 21
2007
-
Rol rasčetov elektronnoj struktury iz pervych principov v sovremennom materialovedenii, časť I
Journal of Functional Materials, year: 2007, volume: 1, edition: 10
-
Rol rasčetov elektronnoj struktury iz pervych principov v sovremennom materialovedenii, časť II.
Journal of Functional Materials, year: 2007, volume: 1, edition: 11
-
The role of ab initio electronic structure calculations in multiscale modelling of materials
Multiscale materials modelling: Fundamentals and applications., edition: Vyd. 1st ed., year: 2007, number of pages: 24 s.
2005
-
Ab initio lattice stability in Laves phases: all-electron (WIEN) vs. pseudopotential (VASP) calculations
CALPHAD XXXIV, year: 2005
-
Ab initio study of C14 Laves phase in Fe-based systems
Sborník abstrakt ISPMA-10, year: 2005
-
AB INITIO STUDY OF COBALT MAGNETISM ALONG THE TETRAGONAL DEFORMATION PATHS
Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference, year: 2005
-
Ab initio study of Laves phases in Fe-Cr, Fe-Mo and Fe-Ta systems
Pracovní setkání fyzikálních chemiků a elektrochemiků /5./, year: 2005
-
Ab initio study of magnetism in FeCo
V. pracovní setkání fyzikálních chemiků a elektrochemiků, year: 2005
-
Ab initio study of phase boundaries in nickel along the bcc-fcc transformation path
V. pracovní setkání fyzikálních chemiků a elektrochemiků, year: 2005
-
AB INITIO STUDY OF STRUCTURE AND MAGNETISM OF FeCo AT HIGH STRAINS
Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference, year: 2005