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Petersmann, Manuel
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Publications (7/7 displayed)
- 2023First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary
- 2023First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary
- 2019The Effect of Loading during Martensitic Transformation of a Margaging Steel after Prior Austenite Grain Size Refinement by Thermal Cyclingcitations
- 2019Deformation-induced phase transformation in a Co-Cr-W-Mo alloy studied by high-energy X-ray diffraction during in-situ compression testscitations
- 2019Unifcation of the non-linear geometric transformation theory of martensite and crystal plasticity - Application to dislocated lath martensite in steelscitations
- 2018The effect of loading during martensitic transformation of a maraging steel after prior austenite grain size refinement by thermal cycling
- 2016Experimental and theoretical evidence of displacive martensite in an intermetallic Mo-containing $gamma$-TiAl based alloycitations
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document
First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary
Abstract
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a beneficial (toughening) or detrimental effect (e.g. grain boundary embrittlement). In this study, we employ Density Functional Theory (DFT) to compute the segregation energies of various metallic and other non-metallic elements to determine their effect when introduced in a symmetric Cu grain boundary. The study results may be used to qualitatively rank the beneficial effect of certain metallic elements, such as V, Zr, and Ag, as well as the strong weakening effect of non-metallic impurities like O, S, F and P. Furthermore, the induced local distortion is found to be proportional to the weakening effect of the elements.