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Ab-initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films
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2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 47, 475401- p.Article in journal (Refereed) Published
Abstract [en]

Density, elastic modulus and the pair distribution function of Co-Fe-Ta-B metallic glasses were obtained by ab-initio molecular dynamics simulations and measured for sputtered thin films using X-ray reflectivity, nanoindentation and X-ray diffraction using high energy photons. The computationally obtained density of 8.19 g/cm3 for Co43Fe20Ta5.5B31.5 and 8.42 g/cm3 for Co45.5Fe24Ta6B24.5, as well as the Young’s moduli of 273 and 251 GPa, respectively, are consistent with our experiments and literature data. These data, together with the good agreement between the theoretical and the experimental pair distribution functions, indicate that the here established model is useful to describe density, elasticity and short range order of Co-Fe-Ta-B metallic glass thin films. Irrespective of the investigated variation in chemical composition, (Co,Fe)-B cluster formation and Co-Fe interactions are identified by density of states analysis. Strong bonds within the structural units and between the metallic species may give rise to the comparatively large stiffness.

Place, publisher, year, edition, pages
2011. Vol. 23, no 47, 475401- p.
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
URN: urn:nbn:se:uu:diva-161977DOI: 10.1088/0953-8984/23/47/475401ISI: 000297212100004OAI: diva2:458024
Available from: 2011-11-21 Created: 2011-11-21 Last updated: 2012-03-07Bibliographically approved

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Kapaklis, VassiliosHjörvarsson, Björgvin
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