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Ab-Initio Calculated Energetics of Sigma Phase in Mo-Fe and Mo-Co Systems
- 1.0178062 - UFM-A 20033080 RIV CZ eng C - Conference Paper (international conference)
Houserová, Jana - Šob, Mojmír - Vřešťál, J.
Ab-Initio Calculated Energetics of Sigma Phase in Mo-Fe and Mo-Co Systems.
JUNIORMAT'03 /4./. Brno: Brno University of Technology, Faculty of Mechanical Engeneering, 2003, s. 242-243.
[JUNIORMAT'03 /4./. Brno (CZ), 23.09.2003-24.09.2003]
R&D Projects: GA ČR GP106/03/P002; GA ČR GA106/02/0877
Institutional research plan: CEZ:AV0Z2041904
Keywords : sigma phase * thermodynamic ů ab initio methods
Subject RIV: BM - Solid Matter Physics ; Magnetism
It is shown that first-principles electronic structure calculations may be used to estimate the energy of formation of sigma-phase in molybdenum-based systems. The calculations are performed with the help of the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA) and the full-potential linear augmented plane wave (FLAPW) method. The exchange-correlation energy is evaluated within the general gradient approximation (GGA).
Permanent Link: http://hdl.handle.net/11104/0074956
Number of the records: 1