A simple descriptor for energetics at fcc-bcc metal interfaces
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
Elsevier Ltd.Date
2018-01-20Citation
10.1016/j.matdes.2018.01.019
Materials & Design 142 (2018): 158-165
ISSN
0261-3069 (print); 0264-1275 (online)DOI
10.1016/j.matdes.2018.01.019Funded by
This publication has culminated from research supported in part by a research grant from Science Foundation Ireland (SFI) under Grant Number SFI/12/RC/2278. LAZ acknowledges support from the Spanish MINECO through the grant MAT2014-58982-JINProject
Gobierno de España. MAT2014-58982-JINEditor's Version
https://doi.org/10.1016/j.matdes.2018.01.019Subjects
Ab initio simulations; Interface energy; Metallic interfaces; Surface energy; Work of separation; FísicaRights
© 2018 Elsevier LtdEsta obra está bajo una licencia de Creative Commons Reconocimiento-NoComercial-SinObraDerivada 4.0 Internacional.
Abstract
We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to the interface. We have applied this to 36 bcc-fcc metal interfaces in the (100) orientation and found a clear dependence of the interface energy on the difference between the work functions of the two metals, on the one hand, and the total number of d electrons on the other. Greater mechanical deformations were observed in fcc crystals than in their bcc counterparts. For each bcc metal, the interface energy was found to follow the position of its d band, whereas the same was not observed for fcc
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Google Scholar:Zotti, Linda Ángela
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Sanvito, Stefano
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O'Regan, David D.
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