2002
Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system
HOUSEROVÁ, Jana, Martin FRIÁK, Mojmír ŠOB and Jan VŘEŠŤÁLBasic information
Original name
Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr-Fe system
Authors
HOUSEROVÁ, Jana (203 Czech Republic), Martin FRIÁK (203 Czech Republic), Mojmír ŠOB (203 Czech Republic) and Jan VŘEŠŤÁL (203 Czech Republic, guarantor)
Edition
Computational Materials Science, Oxford, Elsevier Science, 2002, 0927-0256
Other information
Language
English
Type of outcome
Article in a journal
Field of Study
10403 Physical chemistry
Country of publisher
United Kingdom of Great Britain and Northern Ireland
Confidentiality degree
is not subject to a state or trade secret
Impact factor
Impact factor: 0.856
RIV identification code
RIV/00216224:14310/02:00006563
Organization unit
Faculty of Science
UT WoS
000179332800007
Keywords in English
Phase diagram;ab initio; sigma-phase; Fe; Cr; lattice stability
Tags
Changed: 28/5/2003 11:31, JUDr. Jarmila Friedmannová
Abstract
V originále
Total energy of pure metals in the sigma-phase structure and in the standard element reference (SER) structure were calculated by full-potential linear augmented plane waves (FLAPW) method in the General Gradient Approximation (GGA) at the equilibrium volume of all phases. Relaxation of lattice parameters of sigma-phase and SER structure were performed. The difference of total energy of sigma-phase and of standard element phase for pure constituents was used in a new two-sublattice model of sigma-phase, which was subsequently employed for calculation of phase diagram. Entropy term of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing of sigma-phase have still to be adjusted to the experimental phase equilibrium data. This procedure was tested on the Fe-Cr system.
Links
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