David Rodney
A lightweight and reproducible denoising pipeline for high-throughput Raman spectroscopy is presented. The approach relies on a one-dimensional convolutional autoencoder trained using a Noise2Noise strategy, requiring neither external…
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible software environments suitable for computational materials…
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meyer-Neldel law-both of which are simplified approximations. In…
Stop-and-go waves in vehicular traffic are commonly explained as a linear collective instability induced by e.g. response delays. We explore an alternative mechanism that more faithfully mirrors oscillation formation in dense single-file…
Inorganic semiconductor materials are integral to various modern technologies, yet their brittleness and limited deformability/processability pose a significant challenge in the development of flexible, wearable, and miniaturized…
We show here how density functional theory calculations can be used to predict the temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermallyactivated regime where plasticity is governed…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald method. The framework takes equilibrated static configurations…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling with elasticity theory, core energies are extracted from…
Atomistic simulations, based either on an empirical interatomic potential or on ab initio calculations, are used to study the pyramidal glide of a 1/3 <1-210> screw dislocation in hexagonal close-packed zirconium. Generalized stacking fault…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using abinitio calculations within the nudged elastic band method,…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
The growth process of of (-1012) twins is studied in Magnesium using atomistic simulations. Two twin seeds are considered and both cases, a specific interface, which places face-to-face prismatic and basal planes, plays an important role.…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…