Dresden 2017 – wissenschaftliches Programm
MM 30: Topical session: Interface-Controlled Microstructures: Mechanical Properties and Mechano-Chemical Coupling - Structure and Deformation II
MM 30.2: Vortrag
Dienstag, 21. März 2017, 12:00–12:15, BAR 205
Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si) — •Martin Friák1,2, Monika Všianká2,1, David Holec3, and Mojmír Šob2,1,4 — 1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Brno, Czech Republic — 2Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — 3Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria — 4Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
Grain boundaries (GBs) represent one of the most important types of defects in solids. They are challenging for theoretical studies because of their distorted atomic structure. We use ab initio methods to assess tensorial elastic properties of interface states associated with GBs. Focusing on the Σ5(210) GBs in Ni3Al intermetallics as a case study, we evaluate the mechanical stability of the interface states by checking Born-Huang’s stability criteria. The elastic constant C55 is found three-/five-fold lower than in the bulk and, as a result, the mechanical stability of interface states is reduced. The tensorial elasto-chemical complexity of the interface states is demonstrated by a high sensitivity of elastic constants to the GB composition. In particular, we study elasticity changes induced by Si atoms segregating into the atomic layers close to the GBs and substituting Al atoms. If wisely exploited, our study paves the way towards solute-controlled design of GB-related interface states with tailored stability and/or tensorial properties.