J 2001

First-principles Calculations Results in Phase Diagram Construction

VŘEŠŤÁL, Jan

Basic information

Original name

First-principles Calculations Results in Phase Diagram Construction

Authors

VŘEŠŤÁL, Jan

Edition

Journal of Mining and Metallurgy, Bor, Yugoslavia, Technical Faculty University of Belgrade, 2001, 1450-5339

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Serbia

Confidentiality degree

není předmětem státního či obchodního tajemství

RIV identification code

RIV/00216224:14330/01:00005461

Organization unit

Faculty of Informatics

Keywords in English

first-principles; thermodynamics; intermetallics; phase diagrams

Tags

Změněno: 24/5/2002 09:24, RNDr. JUDr. Vladimír Šmíd, CSc.

Abstract

V originále

Recent development of ab initio calculations makes it possible to use the total energy difference between pure element metastable structure and standard element structure for phase diagram construction also for complex intermetallic phases. The physical model of sigma-phase is proposed and tested on the Fe-Cr system, using data from literature for remaining phases. The model is based on the two sublattice model as for solid solution phase, but structure energy difference for pure components is based on the results of calculations of electronic structure from the first principles. Entropy part of Gibbs energy of elements in sigma-phase structure and excess Gibbs energy of mixing have to be still adjusted to phase equilibrium data.

Links

OC P3.10, research and development project
Name: Elektronová struktura a atomová konfigurace rozlehlých defektů v kovových materiálech
OC P3.90, research and development project
Name: Energetika tvorby sigma-fáze v soustavách tranzitních kovů
Investor: Ministry of Education, Youth and Sports of the CR, Energetics of sigma-phase formation in transition metals systems