{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T11:01:26Z","timestamp":1790679686704,"version":"4.1.0"},"reference-count":33,"publisher":"AIP Publishing","issue":"1","funder":[{"name":"the European project SOTERIA","award":["FP7\/606796"],"award-info":[{"award-number":["FP7\/606796"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2019,7,7]]},"abstract":"<jats:p>Using molecular dynamics simulations, we study the fracture initiation of grain boundaries in NiCr2O4 and FeCr2O4 of spinel structure. These compounds are representative of corrosion layers of nickel-chromium-iron austenitic stainless alloys. Uniaxial deformation is applied to several symmetric tilt-, twist-, and random-grain boundaries until complete decohesion is reached, in order to measure the critical cleavage stresses. We find that this mechanical quantity depends on the chemical composition and the structure of the grain boundaries. A correlation between the critical stress and the misorientation angle of the grain boundaries can be established. It is also found than the twist- and the random-grain boundaries exhibit the weakest resistance. Furthermore, these simulations show a localization of the elastic response in the vicinity of the grain boundary plane. Therefore, we were able to compare our simulation results with those provided by the theoretical model based on the universal binding energy relation that relates the critical stress to the cleavage grain boundary energy. It shows that this model provides similar critical stresses than the molecular dynamics simulations if the localization distance parameter is defined as the distance related to the deformation of the grain boundary thickness during the deformation.<\/jats:p>","DOI":"10.1063\/1.5100586","type":"journal-article","created":{"date-parts":[[2019,7,3]],"date-time":"2019-07-03T15:16:24Z","timestamp":1562166984000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["Mechanical behavior of (Ni, Fe)Cr2O4 spinel grain boundaries studied by molecular dynamics simulations"],"prefix":"10.1063","volume":"151","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8519-6430","authenticated-orcid":false,"given":"Laurent","family":"Van Brutzel","sequence":"first","affiliation":[{"name":"Den-Service de la Corrosion et du Comportement des Mat\u00e9riaux dans leur Environnement (SCCME), CEA, Universit\u00e9 Paris-Saclay 1 , F-91191, Gif-sur-Yvette, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alain","family":"Chartier","sequence":"additional","affiliation":[{"name":"Den-Service de la Corrosion et du Comportement des Mat\u00e9riaux dans leur Environnement (SCCME), CEA, Universit\u00e9 Paris-Saclay 1 , F-91191, Gif-sur-Yvette, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6426-4211","authenticated-orcid":false,"given":"Bertrand","family":"Sicaud","sequence":"additional","affiliation":[{"name":"Den-Service de Recherches M\u00e9tallurgiques Appliqu\u00e9es (SRMA), Universit\u00e9 Paris-Saclay 2 , F-91191 Gif-sur-Yvette Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maxime","family":"Sauzay","sequence":"additional","affiliation":[{"name":"Den-Service de Recherches M\u00e9tallurgiques Appliqu\u00e9es (SRMA), Universit\u00e9 Paris-Saclay 2 , F-91191 Gif-sur-Yvette Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2019,7,3]]},"reference":[{"key":"2023062522103563000_c1","doi-asserted-by":"publisher","first-page":"4707","DOI":"10.1016\/j.actamat.2013.05.012","volume":"61","year":"2013","journal-title":"Acta Mater."},{"key":"2023062522103563000_c2","unstructured":"T. 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