Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F17%3A00478839" target="_blank" >RIV/68081723:_____/17:00478839 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14740/17:00100424

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.95.104108" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.95.104108</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.95.104108" target="_blank" >10.1103/PhysRevB.95.104108</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

95

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

—

Kód UT WoS článku

000399205100001

EID výsledku v databázi Scopus

2-s2.0-85016265499