Application of first-principles calculations in phase diagram calculations

VŘEŠŤÁL, Jan, Jana HOUSEROVÁ, Martin FRIÁK and Mojmír ŠOB. Application of first-principles calculations in phase diagram calculations. In Thermodynamics of Materials. Brno: Masaryk University, 2001, p. 61-65. Proc. of the Seminar on Thermodynamics of Material. ISBN 80-210-2702-9.

Basic information

• Original name: Application of first-principles calculations in phase diagram calculations
• Authors: VŘEŠŤÁL, Jan, Jana HOUSEROVÁ, Martin FRIÁK and Mojmír ŠOB.
• Edition: Brno, Thermodynamics of Materials, p. 61-65, Proc. of the Seminar on Thermodynamics of Material, 2001.
• Publisher: Masaryk University

Other information

• Original language: English
• Type of outcome: Proceedings paper
• Field of Study: 10403 Physical chemistry
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• RIV identification code: RIV/00216224:14310/01:00005066
• Organization unit: Faculty of Science
• ISBN: 80-210-2702-9
• Keywords in English: Phase diagram; ab initio; sigma phase
• Tags: Ab initio, Phase diagram, sigma phase

Abstract

Methods for applying first principles calculations results for construction of phase diagrams are discussed. Calculated quantities useful for phase diagram calculations (equilibrium volumes, energy of formation) are compared with experimentally measured ones. New model for complex intermetallic phase (Cr-Fe sigma-phase), presented recently, is compared with existing model of that phase in phase diagram calculation.

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