Zobrazeno 1 - 10
of 82
pro vyhledávání: '"Ch.E. Lekka"'
Publikováno v:
Polyhedron. 133:1-7
We present Density Functional Theory calculations results on ternary Cu 8 Zr 4 X icosahedral-like clusters and Cu 11 Zr 6 X 2 superclusters, the dominant structural units of the Cu-rich eutectic metallic glass (Cu 64 Zr 36 ), doped with X = Be, Mg, A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7cb74de553d9acd57c80688107ecadb
https://doi.org/10.1016/j.poly.2017.05.001
https://doi.org/10.1016/j.poly.2017.05.001
Publikováno v:
Journal of Physics and Chemistry of Solids. 102:49-61
We present electronic structure calculations results on Ti, Nb and TiNb model systems seeking for the electronic origin of structural instabilities. It came out that the β-Ti instability is associated with the presence of: a) degenerated states, b)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::016a1b493a81f2ba9edb3b6cf9560ded
https://doi.org/10.1016/j.jpcs.2016.10.013
https://doi.org/10.1016/j.jpcs.2016.10.013
Autor:
G.A. Evangelakis, A.R. Yavari, Konstantinos Georgarakis, J.J. Gutiérrez-Moreno, Y. Guo, Ch.E. Lekka
Publikováno v:
Journal of Alloys and Compounds
Journal of Alloys and Compounds, Elsevier, 2014, 615, pp.S676-S679. ⟨10.1016/j.jallcom.2014.05.024⟩
Journal of Alloys and Compounds, Elsevier, 2014, 615, pp.S676-S679. ⟨10.1016/j.jallcom.2014.05.024⟩
International audience; beta-Ti-25 at%Nb-xSn alloys with several Sn substitutions (x < 12.5 at%) were studied by ab initio calculations and compared with the Ti-25.05 at%Nb-2.04 at%Sn rods synthesized by copper mold suction casting, annealed and wate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89848aae09918119886adec6c71985cc
https://doi.org/10.1016/j.jallcom.2014.05.024
https://doi.org/10.1016/j.jallcom.2014.05.024
Autor:
G.A. Evangelakis, A. Gebert, D.G. Papageorgiou, N.T. Panagiotopoulos, Ch.E. Lekka, Matthias Bönisch, J. J. Gutiérrez Moreno, Jürgen Eckert, Mariana Calin
Publikováno v:
Journal of Alloys and Compounds
Journal of Alloys and Compounds, Elsevier, 2017, 696, pp.481-489. ⟨10.1016/j.jallcom.2016.11.231⟩
Journal of Alloys and Compounds, Elsevier, 2017, 696, pp.481-489. ⟨10.1016/j.jallcom.2016.11.231⟩
International audience; A systematic theoretical and experimental study concerning the crystallographic structure and electronic properties of Ti-xNb (x < 50 at%) alloys is presented, aiming to enlighten the electronic origins of the beta-phase stabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08377d4b452d829f4abc32122068f9b4
https://hal.archives-ouvertes.fr/hal-01914045
https://hal.archives-ouvertes.fr/hal-01914045
Publikováno v:
Intermetallics. 43:138-141
Cu–Zr Metallic glasses (MG) are considered to be composed of Icosahedral-like (ICO) clusters that may be distorted, truncated and/or interconnected. Aiming in gaining insight on the role of these units in the solidification-glass formation processe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b3c5dd1ee1452cc004614bdcec1269f
https://doi.org/10.1016/j.intermet.2013.07.022
https://doi.org/10.1016/j.intermet.2013.07.022
Publikováno v:
Journal of Applied Physics. 124:245102
This article describes a systematic theoretical investigation of the role of Nb substitution on the structural and mechanical properties of Ti-Nb alloys. The aim is to understand the origin of the low-rigidity of some of these materials. This quality
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::752a2e089fb2aab4c1405b1065dba365
https://doi.org/10.1063/1.5025926
https://doi.org/10.1063/1.5025926
Autor:
Ch.E. Lekka, M. A. Gialampouki
Publikováno v:
The Journal of Physical Chemistry A. 117:10397-10406
Ti-O combined with carbon nanotubes are excelled candidates for many technological applications. The early stages of growth comprise octahedral (Oh) anatase or rutile nanoparticles depending on the tetrahedral (Th) precursors. However, the underline
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80efbbdd7b4e737e5434d39b1c47586e
https://doi.org/10.1021/jp401913d
https://doi.org/10.1021/jp401913d
Publikováno v:
Journal of Alloys and Compounds. 536:S65-S69
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f376fb88c3c985f77913c5714860a16d
https://doi.org/10.1016/j.jallcom.2011.11.038
https://doi.org/10.1016/j.jallcom.2011.11.038
Publikováno v:
Computational Materials Science. 50:2658-2662
We present results on the bonding nature of doped CuxZr12−xY Icosahedra (Y = Mg, Be, Al, Si, P, Nb, Ag). We found that a p-electron type dopant, as central atom, results in the creation of a plane with free of core–shell atomic bonds, at certain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c80dc19bbc58e1b332623e696ff3e1e4
https://doi.org/10.1016/j.commatsci.2011.04.014
https://doi.org/10.1016/j.commatsci.2011.04.014
Autor:
D.G. Papageorgiou, Ch.E. Lekka, G.A. Evangelakis, G.A. Almyras, Jürgen Eckert, Norbert Mattern
Publikováno v:
Intermetallics. 19:657-661
We report on results concerning the short-range order of Cu35Zr65, Cu50Zr50 and Cu65Zr35 Metallic Glasses (MG) by means of Reverse Monte Carlo (RMC) (based on Neutron scattering data) and Molecular Dynamics simulations (MD). For each one of these MGs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad1ab5675aee3650e3f08944e593ff78
https://doi.org/10.1016/j.intermet.2011.01.001
https://doi.org/10.1016/j.intermet.2011.01.001