ŠOB, Mojmír, Aleš KROUPA, Jana PAVLŮ and Jan VŘEŠŤÁL. Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases. Journal of Solid Mechanics and Materials Engineering. Tokyo, Japan: The Japan Society of Mechanical Engine, 2012, vol. 6, No 1, p. 39-47. ISSN 1880-9871. doi:10.1299/jmmp.6.39.
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Basic information
Original name Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases
Authors ŠOB, Mojmír (203 Czech Republic, guarantor, belonging to the institution), Aleš KROUPA (203 Czech Republic), Jana PAVLŮ (203 Czech Republic, belonging to the institution) and Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution).
Edition Journal of Solid Mechanics and Materials Engineering, Tokyo, Japan, The Japan Society of Mechanical Engine, 2012, 1880-9871.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10302 Condensed matter physics
Country of publisher Japan
Confidentiality degree is not subject to a state or trade secret
RIV identification code RIV/00216224:14740/12:00058159
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1299/jmmp.6.39
Keywords in English Computer Aided Analysis; Iron and Steel; Phase Transformations; First-Principles Analysis
Tags ok, rivok
Tags International impact, Reviewed
Changed by Changed by: Olga Křížová, učo 56639. Changed: 6. 4. 2013 05:50.
Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecedented level of details and accuracy. In the present contribution, the electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of the calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD (CALculation of PHAse Diagrams) method in systems containing phases with complex structures, as e.g. sigma phase. Particular examples include description of the sigma phase in the Fe-Cr system and prediction of the phase composition of super-austenitic steels. It is shown that the utilization of ab initio results introduces a solid basis of the energetics of systems with complex phases, allows to avoid unreliable estimates and extrapolations of Gibbs energies and brings more physics into the CALPHAD method.
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
GAP108/10/1908, research and development projectName: Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů
Investor: Czech Science Foundation
MSM0021622410, plan (intention)Name: Fyzikální a chemické vlastnosti pokročilých materiálů a struktur
Investor: Ministry of Education, Youth and Sports of the CR, Physical and chemical properties of advanced materials and structures
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