133 citations · 617 across the 9 of their papers we have counts for
9 papers
Measuring transferability issues in machine-learning force fields: The example of Gold-Iron interactions with linearized potentials
Magali Benoit, Jonathan Amodeo, Ségolène Combettes +3
Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the transferability of the obtai…
Alloy, Janus and core-shell nanoparticles: Numerical modeling of their nucleation and growth in physical synthesis
Georg Daniel Förster, Magali Benoit, Julien Lam
While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially duri…
Density Functional Theory investigations of titanium gamma-surfaces and stacking faults
Magali Benoit, Nathalie Tarrat, Joseph Morillo
Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interactio…
First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
Markus Poehlmann, Magali Benoit, Walter Kob
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% HO.We find that, for temperatures of 3000 K and 3500 K,water is al…
Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
Patrick Ganster, Magali Benoit, Walter Kob +1
We study a calcium aluminosilicate glass of composition (SiO)-(AlO)-(CaO) by means of molecular-dynamics (MD) simulations, using a potential…
Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study
Abdelali Rahmani, Magali Benoit, Claude Benoit
We calculate the parallel (VV) and perpendicular (VH) polarized Raman spectra of amorphous silica. Model SiO2 glasses, uncompressed and compressed, were generated by a combination…