23 citations · 81 across the 14 of their papers we have counts for
14 papers
On the existence of a second branch of transverse collective excitations in liquid metals
J. -F. Wax, N. Jakse
It was found recently that the liquid dynamics of several metals (Li, Zn, Ni, Fe, Tl, Pb) under pressure is characterized by transverse spectral functions containing an additional…
An Artificial Neural Network-based Density Functional Approach for Adiabatic Energy Differences in Transition Metal Complexes
Joao Paulo Almeida de Mendonca, Lorenzo A. Mariano, Emilie Devijver +2
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the predicti…
Crystal Nucleation in Al-Ni Alloys: an Unsupervised Chemical and Topological Learning Approach
Sébastien Becker, Emilie Devijver, Rémi Molinier +1
Crystallization represents a fundamental process engendering solidification of a material and determines its microstructure. Driven by complex phenomena at the atomic scale, its un…
Influence of oscillatory shear on nucleation in metallic glasses: a molecular dynamics study
Baoshuang Shang, Noel Jakse, Pengfei Guan +2
The process of crystal nucleation can be accelerated or retarded by ultrasonic vibration, which is particularly attractive for the addictive manufacture and thermoplastic forming o…
Unsupervised topological learning approach of crystal nucleation in pure Tantalum
Sébastien Becker, Emilie Devijver, Rémi Molinier +1
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms rem…
Interatomic machine learning potentials for aluminium: application to solidification phenomena
Noel Jakse, Johannes Sandberg, Leon F. Granz +6
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions tha…
Unsupervised topological learning approach of crystal nucleation
Sébastien Becker, Emilie Devijver, Rémi Molinier +1
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms rem…
Unsupervised topological learning for identification of atomic structures
Sébastien Becker, Emilie Devijver, Rémi Molinier +1
We propose an unsupervised learning methodology with descriptors based on Topological Data Analysis (TDA) concepts to describe the local structural properties of materials at the a…
On the Excess Entropy Scaling Law: a Potential Energy Landscape View
Anthony Saliou, Philippe Jarry, Noel Jakse
The relationship between excess entropy and diffusion is revisited by means of large-scale computer simulation combined to supervised learning approach to determine the excess entr…
Fast dynamics perspective on the breakdown of the Stokes-Einstein law in fragile glassformers
F. Puosi, A. Pasturel, N. Jakse +1
The breakdown of the Stokes-Einstein (SE) law in fragile glassformers is examined by Molecular-Dynamics simulations of atomic liquids and polymers and consideration of the experime…
Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid
F. Puosi, N. Jakse, A. Pasturel
As approaching the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex d…
Stokes-Einstein relation and excess entropy scaling law in liquid Copper
N. Jakse, A. Pasturel
We report an ab initio study of structural and dynamic properties of liquid copper as a function of temperature. In particular, we have evaluated the temperature dependence of the…
Growth of graphene on 6H-SiC by molecular dynamics simulation
N. Jakse, R. Arifin, S. K. Lai
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temp…
Effects of three-body interactions on the structure and thermodynamics of liquid krypton
N. Jakse, J. M. Bomont, J. L. Bretonnet
Large-scale molecular dynamics simulations are performed to predict the structural and thermodynamic properties of liquid krypton using a potential energy function based on the two…