Normand Mousseau
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View article: The role of hydrogen in integrated assessment models: A review of recent developments
The role of hydrogen in integrated assessment models: A review of recent developments Open
Hydrogen is emerging as a crucial energy source in the global effort to reduce dependence on fossil fuels and meet climate goals. Integrating hydrogen into Integrated Assessment Models (IAMs) is essential for understanding its potential an…
View article: Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau
Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau Open
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate sev…
View article: Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART)
Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART) Open
Hydrogen embrittlement (HE) poses a significant challenge to the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in body-cen…
View article: Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART)
Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART) Open
Hydrogen embrittlement (HE) poses a significant challenge to the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), and , in body-centered-cubic …
View article: Overview of kinetic Monte Carlo methods used to simulate microstructural evolution of materials under irradiation
Overview of kinetic Monte Carlo methods used to simulate microstructural evolution of materials under irradiation Open
Kinetic Monte Carlo (KMC) methods are commonly used to simulate the microstructure evolution of metals under irradiation due to their ability to generate the random walks underlying defect-mediated diffusion processes at the atomic scale. …
View article: Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials
Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials Open
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In th…
View article: Stimulating a Canadian narrative for climate
Stimulating a Canadian narrative for climate Open
This perspective documents current thinking around climate actions in Canada by synthesizing scholarly proposals made by Sustainable Canada Dialogues (SCD), an informal network of scholars from all 10 provinces, and by reviewing responses …
View article: Stimulating a Canadian narrative for climate
Stimulating a Canadian narrative for climate Open
This perspective documents current thinking around climate actions in Canada by synthesizing scholarly proposals made by Sustainable Canada Dialogues (SCD), an informal network of scholars from all 10 provinces, and by reviewing responses …
View article: Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials
Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials Open
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In th…
View article: Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique
Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique Open
Mass transport in bulk spinel ferrites NiFe2O4 is studied computationally using the kinetic activation–relaxation technique (k-ART), an off-lattice kinetic Monte Carlo algorithm. Diffusion mechanisms—difficult to observe with molecular dyn…
View article: Understanding the Influence of Hydrogen on BCC Iron Grain Boundaries using the Kinetic Activation Relaxation technique (k-ART)
Understanding the Influence of Hydrogen on BCC Iron Grain Boundaries using the Kinetic Activation Relaxation technique (k-ART) Open
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in body-cen…
View article: Exploring potential energy surfaces to reach saddle points above convex regions
Exploring potential energy surfaces to reach saddle points above convex regions Open
Saddle points on high-dimensional potential energy surfaces (PES) play a determining role in the activated dynamics of molecules and materials. Building on approaches dating back more than 50 years, many open-ended transition-state search …
View article: Overview of kinetic Monte Carlo methods used to simulate microstructural evolution of materials under irradiation
Overview of kinetic Monte Carlo methods used to simulate microstructural evolution of materials under irradiation Open
Kinetic Monte Carlo (KMC) methods are commonly used to simulate the microstructure evolution of metals under irradiation due to their ability to generate the random walks underlying defect-mediated diffusion processes at the atomic scale. …
View article: Effect of heat treatment paths on the aging and rejuvenation of metallic glasses
Effect of heat treatment paths on the aging and rejuvenation of metallic glasses Open
Here, this study explores the influence of heat treatment paths on the structural relaxation of metallic glasses (MGs) in the regime of fast dynamics. We create MG samples using various quenching rates, from 109 to 1011 K/s, and expose the…
View article: Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation-relaxation technique nouveau
Evaluating approaches for on-the-fly machine learning interatomic potentials for activated mechanisms sampling with the activation-relaxation technique nouveau Open
In the last few years, much effort has gone into developing general machine-learning potentials capable of describing interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials, including allo…
View article: Kinetics of hydrogen and vacancy diffusion in iron: A Kinetic Activation Relaxation technique (k-ART) study
Kinetics of hydrogen and vacancy diffusion in iron: A Kinetic Activation Relaxation technique (k-ART) study Open
We investigate hydrogen (H) and mono and divacancy-hydrogen complexes (VH$_x$ and V$_2$H$_x$) diffusion in body-centered-cubic (BCC) iron using the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte Carlo approac…
View article: Diffusion of oxygen vacancies formed at the anatase (101) surface: An activation-relaxation technique study
Diffusion of oxygen vacancies formed at the anatase (101) surface: An activation-relaxation technique study Open
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy cha…
View article: Evaluating approaches for on-the-fly machine learning interatomic potential for activated mechanisms sampling with the activation-relaxation technique nouveau
Evaluating approaches for on-the-fly machine learning interatomic potential for activated mechanisms sampling with the activation-relaxation technique nouveau Open
In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys…
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: Internal mechanical dissipation mechanisms in amorphous silicon
Internal mechanical dissipation mechanisms in amorphous silicon Open
Using the Activation-Relaxation Technique-nouveau, we search for two-level systems (TLSs) in models of amorphous silicon (a-Si). The TLSs are mechanisms related to internal mechanical dissipation and represent the main source of noise in t…
View article: Energy Transition Pathways for Deep Decarbonization of the Greater Montreal Region: An Energy Optimization Framework
Energy Transition Pathways for Deep Decarbonization of the Greater Montreal Region: An Energy Optimization Framework Open
More than half of the world’s population live in cities, and by 2050, it is expected that this proportion will reach almost 68%. These densely populated cities consume more than 75% of the world’s primary energy and are responsible for the…
View article: Molecular Interactions of Tannic Acid with Proteins Associated with SARS-CoV-2 Infectivity
Molecular Interactions of Tannic Acid with Proteins Associated with SARS-CoV-2 Infectivity Open
The overall impact of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) on our society is unprecedented. The identification of small natural ligands that could prevent the entry and/or replication of the coronavirus remains a pe…