Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11393
|Title:||Ab initio modelling of solute segregation energies to a general grain boundary|
|metadata.ubs.publikation.source:||Acta materialia, 132 (2017), S. 138-148|
|Abstract:||We apply a quantum mechanical/molecular mechanical (QM/MM) multiscale approach to calculate the segregation energies of Mg and Pb to two kinds of grain boundaries in Al. The first boundary, a symmetric (310) ∑5 tilt boundary, is also tractable using traditional QM calculations, and serves as a validation for the QM/MM method. The second boundary is a general, low-symmetry tilt boundary that is completely inaccessible to pure QM calculations. QM/MM results for both of these boundaries are used to evaluate the accuracy of empirical (EAM) potentials for the Al-Mg and Al-Pb alloy systems. Based on these results we develop a physical model for the segregation energy based on elastic interaction and bond breaking terms. Both MM calculations with the EAM potentials and the model work quantitatively well for describing Mg-GB interaction across a wide range of local environments. For Pb, MM performance is weaker and the model provides only qualitative insight, demonstrating the utility of a QM/MM approach.|
|Appears in Collections:||03 Fakultät Chemie|
Files in This Item:
|1-s2.0-S1359645417303075-main.pdf||2,9 MB||Adobe PDF||View/Open|
Items in OPUS are protected by copyright, with all rights reserved, unless otherwise indicated.