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The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...
The multicenter bonding pattern of the intriguing hexa-, hepta-, and octacoordinate boron wheel series (e.g., CB62-, CB7-, B-8(2-), and SiB8 as well as the experimentally detected CB7-, isomer) is revised using the block-localized wave function analyzed by ...
An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom c ...
Partial autoionization rates of doubly excited one-dimensional helium in the collinear Zee and eZe configuration are obtained by means of the complex rotation method. The approach presented here relies on a projection of back-rotated resonance wave functio ...
We introduce a model-independent strategy to study narrow resonances which we apply to a heavy vector triplet of the Standard Model (SM) group for illustration. The method is based on a simplified phenomenological Lagrangian which reproduces a large class ...
The trigonal strain-relief pattern formed by an Ag bilayer on Pt(111) is a prominent example for dislocation networks and their use as nanotemplates. However, its atomic structure has not been solved. Combining scanning tunneling microscopy, low-energy ion ...
Helium atoms are known to have a significant impact on materials used in fission and fusion reactors. In particular, the presence of helium atoms can change the mechanical properties and degrade the lifetime of reactors. In order to develop the helium-resi ...
The dynamics of laser-excited sodium atoms at the surface of helium nanodroplets has been investigated as a function of quantum state. For all cases excitation of the system leads to desorption of the sodium atom from the droplet surface. The mean kinetic ...
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...
