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AB INITIO STUDY OF SILVER NANOPARTICLES, GRAIN BOUNDARIES AND THEIR \nQUADRUPLE JUNCTIONS
Polsterová, S. ; Všianská, Monika ; Friák, Martin ; Pizúrová, Naděžda ; Sokovnin, S. ; Šob, Mojmír
Motivated by our experimental research related to silver nanoparticles with various morphologies, we have employed quantum-mechanical calculations to provide our experiments with theoretical insight. We have computed properties of a 181-atom decahedral silver nanoparticle and two types of internal extended defects, -5(210) grain boundaries (GBs) and quadruple junctions (QJs) of these GBs. We have employed a supercell approach with periodic boundary conditions. Regarding the thermodynamic stability of the decahedral nanoparticle, its energy is higher than that of a defect-free face-centered cubic (fcc) Ag by 0.34 eV/atom. As far as the -5(210) GB is concerned, its energy amounts to 0.7 J/m2 and we predict that the studied GBs would locally expand the volume of the lattice. Importantly, the system with GBs is found rather close to the limit of mechanical stability. In particular, the computed value of the shear-related elastic constant C66 is as low as 9.4 GPa with the zero/negative value representing a mechanically unstable system. We thus predict that the -5(210) GBs may be prone to failure due to specific shearing deformation modes. The studied GBs have also the value of Poisson’s ratio for some loading directions close to zero. Next, we compare our results related solely to -5(210) GBs with those of a system where multiple intersecting -5(210) GBs form a network of quadruple junctions. The value of the critical elastic constant C66 is higher in this case, 13 GPa, and the mechanical stability is, therefore, better in the system with QJs.
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Diffusion of Ni and Ga along High-Diffusivity Paths in polycrystalline Ni3Ga
Čermák, Jiří ; Rothová, Věra
The volume and grain boundary (GB) diffusion of 63Ni and 67Ga radiotracers in polycrystals of Ni3Ga intermetallic was studied in the vicinity of stoichiometric composition A3B (23.5 - 28.3 at. % Ga). Both volume- and GB diffusivity was measured in the temperature interval 773 - 1373 K by residual activity method. Obtained Ga volume diffusivity increases with increasing Ga concentration x(Ga); the increasing tendency of Ni volume diffusivity with increasing x(Ga) is pronounced especially at lower temperatures. GB diffusivity of both Ga and Ni in Ni3Ga are close one to another and contrary to diffusion behavior of components in Ni3Al - they do not show any significant dependence on x(Ga).
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