Clovis Lapointe
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View article: Investigations on Structural, Stability, and Magnetic Properties of Zr<sub>4</sub>Mn<sub>4</sub>Si<sub>7</sub>
Investigations on Structural, Stability, and Magnetic Properties of Zr<sub>4</sub>Mn<sub>4</sub>Si<sub>7</sub> Open
Ternary intermetallic silicides, germanides, and stannides of 4‐4‐7 stoichiometry are known to crystallize in the Zr 4 Co 4 Ge 7 ‐type structure of space group I4/mmm . A distinctive feature of this type of structure lies in the presence o…
View article: Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling
Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling Open
The evolution of the microstructure of materials is primarily governed by defect-mediated diffusion. Here, we examine the intriguing role played by vacancies in tungsten, a strategic metal for high-temperature fusion-energy systems. We add…
View article: Agnostic calculation of atomic free energies with the descriptor density of states
Agnostic calculation of atomic free energies with the descriptor density of states Open
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic struc…
View article: Designing hybrid descriptors for improved machine learning models in atomistic materials science simulations
Designing hybrid descriptors for improved machine learning models in atomistic materials science simulations Open
International audience
View article: Intermetallics with sp–d orbital hybridisation: morphologies, stabilities and work functions of In–Pd particles at the nanoscale
Intermetallics with sp–d orbital hybridisation: morphologies, stabilities and work functions of In–Pd particles at the nanoscale Open
The field of intermetallic catalysts, alloying a p-block and a transition metal to form a pM–TM bimetallic alloy, is experiencing robust growth, emerging as a vibrant frontier in catalysis research.
View article: Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects
Machine learning surrogate models for strain-dependent vibrational properties and migration rates of point defects Open
International audience
View article: Modélisation multi-échelles des défauts d'irradiation dans les métaux cubiques centrés
Modélisation multi-échelles des défauts d'irradiation dans les métaux cubiques centrés Open
The modelling of metals under extreme conditions requires a multi-scale approach. Indeed, for reasons of numerical complexity, it is not possible to use a unique formalism, accurate and transferable for all scales of simulation. In general…
View article: Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W Open
Data-driven, or machine learning (ML), approaches have become viable alternatives to semiempirical methods to construct interatomic potentials, due to their capacity to accurately interpolate and extrapolate from first-principles simulatio…
View article: Machine learning surrogate models for prediction of point defect vibrational entropy
Machine learning surrogate models for prediction of point defect vibrational entropy Open
International audience