Phase diagram calculation in Co-Cr system using ab initio
determined lattice instability of sigma phase

J 2002

Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase

HOUSEROVÁ, Jana, Jan VŘEŠŤÁL, Martin FRIÁK a Mojmír ŠOB

Základní údaje

Originální název

Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase

Autoři

HOUSEROVÁ, Jana (203 Česká republika, garant), Jan VŘEŠŤÁL (203 Česká republika), Martin FRIÁK (203 Česká republika) a Mojmír ŠOB (203 Česká republika)

Vydání

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, OXFORD, PERGAMON-ELSEVIER SCIENCE LTD, 2002, 0364-5916

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 0.506

Kód RIV

RIV/00216224:14330/02:00007685

Organizační jednotka

Fakulta informatiky

UT WoS

000181682300002

Klíčová slova anglicky

THERMODYNAMIC EVALUATION; COBALT; CHROMIUM

Štítky

Chromium, cobalt, THERMODYNAMIC EVALUATION

Změněno: 31. 5. 2003 15:17, RNDr. JUDr. Vladimír Šmíd, CSc.

Anotace

V originále

The calculations of phase equilibria in the Co-Cr system were performed using the CALPHAD method on the basis of a new two-sublattices model of sigma phase. This model enables us to utilise the results of ab initio calculations of total energy differences between the sigma phase structure and the Standard Element Reference (SER) structures of pure metal at the relaxed lattice parameters (Delta(o)E(i)(sigma-SER)). Total energies were calculated by Full-Potential Linear Augmented Plane Waves (FLAPW) method in the General Gradient Approximation (GGA). The entropy contribution to the Gibbs energy of the pure elements in the sigma phase structure, and the excess Gibbs energy of mixing of the sigma phase were adjusted to the experimental phase equilibrium data.

Návaznosti

GA106/02/0877, projekt VaV

Název: Experimentální a teoretické studium stability intermetalických fází na bázi transitivních kovů

Investor: Grantová agentura ČR, Experimentální a teoretické studium stability intermetalických fází na bázi transitivních kovů

Citovat

HOUSEROVÁ, Jana, Jan VŘEŠŤÁL, Martin FRIÁK a Mojmír ŠOB. Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2002, roč. 26, č. 4, s. 513-522. ISSN 0364-5916.

@article{485928,
   author = {Houserová, Jana and Vřešťál, Jan and Friák, Martin and Šob, Mojmír},
   article_location = {OXFORD},
   article_number = {4},
   keywords = {THERMODYNAMIC EVALUATION; COBALT; CHROMIUM},
   language = {eng},
   issn = {0364-5916},
   journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY},
   title = {Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase},
   volume = {26},
   year = {2002}
}

TY  - JOUR
ID  - 485928
AU  - Houserová, Jana - Vřešťál, Jan - Friák, Martin - Šob, Mojmír
PY  - 2002
TI  - Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase
JF  - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
VL  - 26
IS  - 4
SP  - 513-522
EP  - 513-522
PB  - PERGAMON-ELSEVIER SCIENCE LTD
SN  - 03645916
KW  - THERMODYNAMIC EVALUATION
KW  - COBALT
KW  - CHROMIUM
N2  - The calculations of phase equilibria in the Co-Cr system were performed using the CALPHAD method on the basis of a new two-sublattices model of sigma phase. This model enables us to utilise the results of ab initio calculations of total energy differences between the sigma phase structure and the Standard Element Reference (SER) structures of pure metal at the relaxed lattice parameters (Delta(o)E(i)(sigma-SER)). Total energies were calculated by Full-Potential Linear Augmented Plane Waves (FLAPW) method in the General Gradient Approximation (GGA). The entropy contribution to the Gibbs energy of the pure elements in the sigma phase structure, and the excess Gibbs energy of mixing of the sigma phase were adjusted to the experimental phase equilibrium data.
ER  -

HOUSEROVÁ, Jana, Jan VŘEŠŤÁL, Martin FRIÁK a Mojmír ŠOB. Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2002, roč.~26, č.~4, s.~513-522. ISSN~0364-5916.

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