J 2001

Ab initio analysis of energetics of sigma-phase formation in Cr-based systems

HAVRÁNKOVÁ, Jitka, Jan VŘEŠŤÁL, Ligen WANG and Mojmír ŠOB

Basic information

Original name

Ab initio analysis of energetics of sigma-phase formation in Cr-based systems

Authors

HAVRÁNKOVÁ, Jitka, Jan VŘEŠŤÁL, Ligen WANG and Mojmír ŠOB

Edition

Physical Review B, USA, The American Physical Society, 2001, 0163-1829

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

Impact factor

Impact factor: 3.070

RIV identification code

RIV/00216224:14330/01:00004158

Organization unit

Faculty of Informatics

UT WoS

000168487300040

Keywords in English

Ab initio calculations; thermodynamics; transition metals; iron; chromium; cobalt; energy of formation

Tags

Změněno: 24/5/2002 09:23, RNDr. JUDr. Vladimír Šmíd, CSc.

Abstract

V originále

A theoretical approach to the explanation of experimentally determined positive enthalpy of formation in Cr-based sigma-phases is presented. It turns out that the energy of formation of sigma-phases in Cr-Co and Cr-Fe systems is found to be negative taking the pure components in sigma-phase structure as the standard states. Our treatment represents a first step to a model of an explanation of the stability of the sigma-phase.

Links

IAA1010817, research and development project
Name: Stabilita krystalových struktur a mřížkových poruch v intermetalikách
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