A statistical methodology to reconstruct nucleation pathways in the Fe-Cu system

Lin Qin, Alice Redermeier, Ernst Kozeschnik, Carina Karner, Christoph Dellago

Veröffentlichungen: Beitrag in BuchBeitrag in KonferenzbandPeer Reviewed

Abstract

In precipitation strengthened ferritic alloys, the Fe-Cu binary system is a well-studied model system. Still, many unsettled questions remain about the early stages of bcc Cu precipitation, most of which refer to the shape and composition of the critical and post-critical nuclei. Since the critical nucleation states are hard to investigate by experimental methods, we propose a computational strategy to reconstruct precipitation pathways and identify the nucleation states making use of Monte Carlo simulations combined with Rare Event Sampling methods. The precipitation process is reproduced by Monte Carlo simulations with an energy description based on the Local Chemical Environment approach, applying efficient pair potentials, which are dependent on the chemical environment, and the Forward Flux Sampling technique. This method provides profound insight into the shape and composition of the early-stage precipitates and also the critical cluster size and shape in dependency of the temperature and supersaturation.

OriginalspracheEnglisch
TitelTHERMEC 2016
Redakteure*innenChristof Sommitsch, Mihail Ionescu, Brajendra Mishra, Brajendra Mishra, Ernst Kozeschnik, T. Chandra
Herausgeber (Verlag)TRANS TECH PUBLICATIONS LTD
Seiten1529-1534
Seitenumfang6
ISBN (Print)9783035711295
DOIs
PublikationsstatusVeröffentlicht - 2017
Veranstaltung9th International Conference on Processing and Manufacturing of Advanced Materials, THERMEC 2016 - Graz, Österreich
Dauer: 29 Mai 20163 Juni 2016

Publikationsreihe

ReiheMaterials Science Forum
Band879
ISSN0255-5476

Konferenz

Konferenz9th International Conference on Processing and Manufacturing of Advanced Materials, THERMEC 2016
Land/GebietÖsterreich
OrtGraz
Zeitraum29/05/163/06/16

ÖFOS 2012

  • 103029 Statistische Physik

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