Original title: Ab-Initio Calculated Energetics of Sigma Phase in Mo-Fe and Mo-Co Systems
Authors: Houserová, Jana ; Šob, Mojmír ; Vřešťál, J.
Document type: Papers
Conference/Event: JUNIORMAT'03 /4./, Brno (CZ), 2003-09-23 / 2003-09-24
Year: 2003
Language: eng
Abstract: 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).
Keywords: sigma phase; thermodynamic ů ab initio methods
Project no.: CEZ:AV0Z2041904 (CEP), GP106/03/P002 (CEP), GA106/02/0877 (CEP)
Funding provider: GA ČR, GA ČR
Host item entry: JUNIORMAT'03 /4./

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074956

Permalink: http://www.nusl.cz/ntk/nusl-26570


The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers