Počet záznamů: 1
Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides
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SYSNO ASEP 0478839 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides Tvůrce(i) Dey, P. (DE)
Nazarov, R. (US)
Dutta, B. (DE)
Yao, M. (DE)
Herbig, M. (DE)
Friák, Martin (UFM-A) RID, ORCID
Hickel, T. (DE)
Raabe, D. (DE)
Neugebauer, J. (DE)Celkový počet autorů 9 Číslo článku 104108 Zdroj.dok. Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 95, č. 10 (2017)Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova steels ; nano-composites ; elasticity ; thermodynamics ; quantum-mechanical calculations Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP GA16-24711S GA ČR - Grantová agentura ČR LQ1601 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UFM-A - RVO:68081723 UT WOS 000399205100001 EID SCOPUS 85016265499 DOI 10.1103/PhysRevB.95.104108 Anotace Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires knowledge about their atomic configuration. In particular, the C content is often observed to substantially deviate from the ideal stoichiometric composition. In this work, we focus on Fe-Mn-Al-C steels, for which we determined the composition of the nanosized kappa carbides (Fe,Mn)3AlC by atom probe tomography in comparison to larger precipitates located in grain boundaries. Combining density functional theory with thermodynamic concepts, we first determine the critical temperatures for the presence of chemical and magnetic disorder in these carbides. Second, the experimentally observed reduction of the C content is explained as a compromise between the gain in chemical energy during partitioning and the elastic strains emerging in coherent microstructures. © 2017 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2018
Počet záznamů: 1