Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations
| Autor: | G.A. Evangelakis, Ch.E. Lekka, G.A. Almyras, G.B. Bokas, D.G. Papageorgiou |
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| Rok vydání: | 2012 |
| Předmět: |
pseudopotentials
Materials science Thermodynamics shear atomic scale structure amorphous materials Molecular dynamics Computational chemistry Ultimate tensile strength Materials Chemistry computer simulations clusters nanoparticle dispersions Amorphous metal Plane (geometry) Mechanical Engineering deformation Metals and Alloys Microstructure Amorphous solid al Mechanics of Materials flow metallic glasses Density functional theory bulk metallic glasses Deformation (engineering) |
| Zdroj: | Journal of Alloys and Compounds. 536:S65-S69 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2011.11.038 |
| Popis: | We present results on the microstructure of Cu-Zr metallic glasses (MGs) at equilibrium and under tensile deformation by means of large scale molecular dynamics (MD) simulations and density functional theory (DFT) calculations. We found that the MGs are composed by interpenetrating icosahedral-like (ICO) clusters forming superclusters (SCs). The deformation accommodation is associated with the destruction and recreation of these ICO clusters and SCs. DFT calculations on the Cu13Zr10 SCs with Cu-Cu core atoms revealed the presence of a free of bonds (FoB) plane that could be viewed as analog of a slip plane of the crystalline materials. The microalloying (MA) effect in a similar SC (one of the core atoms substituted by Al) yielded that Al is associated with the formation of a FoB plane. These results provide possible explanations of the experimental findings referring to the short range order, the MA effect and could potentially be used for the design of new MGs. (c) 2011 Elsevier B.V. All rights reserved. Journal of Alloys and Compounds |
| Databáze: | OpenAIRE |
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