F. Baras

Thermodynamic modeling and experimental investigation of Ti PVD coatings as protective barriers against carbon diffusion during SPS

Y. Pinot, M.R. Ardigo-Besnard, F. Baras, S. Le Gallet et autres

International audience

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Thermodynamic modeling and experimental study of protective barriers against carbon diffusion during spark plasma sintering process

Raphaël Charvet, M.R. Ardigo-Besnard, Aurélien Besnard, F. Baras et autres

During spark plasma sintering (SPS), the contact between the graphite tooling and the powder results in carbon diffusion. Graphite foils coated with a physical vapor deposition (PVD) film represent a promising solution to overcome this issue. In the present work, simulation and …

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Temporal Reversibility of Reactive Systems Out of Equilibrium: Molecular Dynamics Simulation

O. Politano, Alejandro L. Garcia, F. Baras, M. Malek Mansour

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Microscopic Modeling of Interfaces in Cu-Mo Nanocomposites: The Case Study of Nanometric Metallic Multilayers

Abdelhafid Akarou, F. Baras, O. Politano

Nanocomposites composed of Cu and Mo were investigated by means of molecular dynamics (MD) simulations to study the incoherent interface between Cu and Mo. In order to select an appropriate potential capable of accurately describing the Cu-Mo system, five many-body potentials were …

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Nanojoining of TiAl with Ni-Al Reactive Multilayer Nanofoils: A Molecular Dynamics Study

O. Politano, F. Baras

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Temporal reversibility of reactive systems out of equilibrium: Molecular dynamics simulation

O. Politano, Alejandro L. Garcia, F. Baras, M. Malek Mansour

The second law of thermodynamics states that entropy production in macroscopic systems is non-negative, reaching zero only at thermodynamic equilibrium. As a corollary, this implies that the state trajectory of macroscopic systems is inherently time-irreversible under out-of-equilibrium conditions. However, over the past …

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Thermodynamic modelling and experimental study of protective barriers against carbon diffusion during SPS

Romain Charvet, M.R. Ardigo-Besnard, F. Baras, S. Le Gallet et autres

International audience

Directional solidification of Cu with dispersed W nanoparticles: A molecular dynamics study in the context of additive manufacturing

Quentin Bizot, O. Politano, F. Baras, Vladyslav Turlo

Directional solidification, resulting in the development of columnar grains, is prevalent in laser-additive manufacturing of metal parts. The addition of grain refiners or inoculants enables the control of the nucleation process and columnar-to-equiaxed transition. In this study, we applied molecular dynamics simulations …

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Reply to “Comment on ‘Validity of path thermodynamic description of reactive systems: Microscopic simulations' ”

F. Baras, Alejandro L. Garcia, M. Malek Mansour

The Comment's author argues that a correct description of reactive systems should incorporate an explicit interaction with reservoirs, leading to a unified system-reservoir entity. However, this proposition has two major flaws. First, as we will emphasize, this entity inherently follows a thermodynamic …

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Thermocapillary convection in a laser-heated Ni melt pool: A molecular dynamics study

O. Politano, F. Baras

Thermocapillary convection was investigated in a metallic system of pure Ni, at the nanoscale, by molecular dynamics. The system interface was irradiated by a heat flux, mimicking a focused laser source. The melt pool was submitted to a large temperature gradient that …

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A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability

F. Baras, O. Politano, Yuwei Li, Vladyslav Turlo

Nanometric multilayers composed of immiscible Ag and Ni metals were investigated by means of molecular dynamics simulations. The semi-coherent interface between Ag and Ni was examined at low temperatures by analyzing in-plane strain and defect formation. The relaxation of the interface under …

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Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ-Al 2 O 3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges

Simon Gramatte, Lars P. H. Jeurgens, O. Politano, Jose Antonio Simon Greminger et autres

The size-dependent phase stability of γ-Al 2 O 3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the γ-Al 2 O 3 crystal, a bulk transformation to α-Al 2 O 3 by …

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