Detailed Information on Publication Record
2001
First-principles Calculations Results in Phase Diagram Construction
VŘEŠŤÁL, JanBasic 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
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 |
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OC P3.90, research and development project |
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