481 citations · 2.8k across the 55 of their papers we have counts for
54 papers
An activation-relaxation technique study of two-level system impact on internal dissipation using DFT-based moment tensor potential
Renaude Girard, Carl Lévesque, Normand Mousseau +1
We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupl…
Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon +2
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 nouvea…
Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials
Ata Madanchi, Emna Azek, Karim Zongo +3
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 conver…
Understanding the Influence of Hydrogen on BCC Iron Grain Boundaries using the Kinetic Activation Relaxation technique (k-ART)
Aynour Khosravi, Jun Song, Normand Mousseau
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 gr…
Kinetics of hydrogen and vacancy diffusion in iron: A Kinetic Activation Relaxation technique (k-ART) study
Aynour Khosravi, Jun Song, Normand Mousseau
We investigate hydrogen (H) and mono and divacancy-hydrogen complexes (VH and VH) diffusion in body-centered-cubic (BCC) iron using the kinetic Activation-Relaxation Te…
Diffusion of oxygen vacancies formed at the anatase (101) surface: An activation-relaxation technique study
Jeffrey Rohan De Lile, Normand Mousseau
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. T…