Average-atom interatomic potential for random alloys
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We characterize the transition structure at the Si(100)-SiO2 interface by addressing the inverse ion-scattering problem. We achieve sensitivity to Si displacements at the interface by carrying out ion-scattering measurements in the channeling geometry for ...
Internal motions in proteins, such as oscillations of internuclear vectors u(NiHiN) of amide bonds about their equil. position, can be characterized by a local order parameter. This dynamic parameter can be detd. exptl. by measuring the longitudinal and tr ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
The translational dynamics of CF3 in liquid helium have been investigated by photodissociating CF3I dissolved in helium droplets consisting of several thousands of atoms. The velocity distribution of CF3 fragments that have escaped from the droplets has be ...
The attempt to prep. hitherto unknown homopolyat. cations of sulfur by the reaction of elemental sulfur with blue S8(AsF6)2 in liq. SO2/SO2ClF, led to red (in transmitted light) crystals identified crystallog. as S8(AsF6)2. The X-ray structure of this salt ...
Predicting microstructure evolution of metals under irradiation requires an in depth understanding of the production and properties of point defects and their clusters. Although, analytical descriptions based on the production bias model have recently been ...
The primary damage formation in Mo is investigated using molecular dynamics (MD) simulation with embedded-defect (ED) and embedded-atom method (EAM) interatomic potentials. The former is similar in spirit to the latter but includes an approximate treatment ...
Cascade damage simulations in a 12 nm nanocrystalline Ni sample are presented. Sinks present in the sample such as grain boundaries and vacancy defects influence the movement of self-interstitial atoms (SIAs). Two temporal mechanisms of SIA activity during ...
By using embedded-atom-method interatomic potentials and molecular-dynamics simulations, we study the collision of a single Ag/sub 7/ cluster on the Pd(100) substrate, at impact energies in the direction perpendicular to the (100) surface E/sub 1/=20 eV (2 ...
Implantation of Ni ions into pure aluminium shows the formation of amorphous zones (AZ). Measurements by energy dispersive spectrometry attribute to the amorphous zones at Ni concentration of 25 at.%. These amorphous regions are relatively stable under hea ...