169 citations · 296 across the 11 of their papers we have counts for
11 papers
Interlayer Pores Play a Limited Role in Diffusion Through Hydrated Na-MMT: Insights from a Multiscale, Experimentally Anchored Model
Yaoting Zhang, Mikaella Brillantes, Justine Kuczera +8
This study investigates interlayer diffusion dynamics in sodium montmorillonite (Na--MMT), a smectite clay widely used in environmental remediation, pharmaceutical formulations, an…
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…
Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: a molecular dynamics and rate-theory assessment
Amir Ghorbani, Yu Luo, Peyman Saidi +1
Under irradiation, Zr and Zr alloys undergo growth in the absence of applied stress. This phenomenon is thought to be associated with the anisotropy of diffusion of either or both…
Deep Learning and Crystal Plasticity: A Preconditioning Approach for Accurate Orientation Evolution Prediction
Peyman Saidi, Hadi Pirgazi, Mehdi Sanjari +5
Efficient and precise prediction of plasticity by data-driven models relies on appropriate data preparation and a well-designed model. Here we introduce an unsupervised machine lea…
Effect of He on the Order-Disorder Transition in Ni3Al under Irradiation
Peyman Saidi, Pooyan Changizian, Eric Nicholson +6
The order-disorder transition in Ni-Al alloys under irradiation represents an interplay between various re-ordering processes and disordering due to thermal spikes generated by inc…
Automated Classification of Helium Ingress in Irradiated X-750
Chris Anderson, Jacob Klein, Heygaan Rajakumar +2
Imaging nanoscale features using transmission electron microscopy is key to predicting and assessing the mechanical behavior of structural materials in nuclear reactors. Analyzing…
Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium
Cong Dai, Fei Long, Peyman Saidi +3
Production rates in long-term predictive radiation damage accumulation models are generally considered independent of the material's microstructure for reactor components. In this…
Probing potential energy surface exploration strategies for complex systems
Gawonou Kokou N'Tsouaglo, Laurent Karim Béland, Jean-François Joly +3
The efficiency of minimum-energy configuration searching algorithms is closely linked to the energy landscape structure of complex systems. Here we characterize this structure by f…
Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study
Laurent Karim Béland, Eduardo Machado-Charry, Pascal Pochet +1
We investigate Ge mixing at the Si(001) surface and characterize the Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avo…
Replenish and relax: explaining logarithmic annealing in disordered materials
Laurent Karim Béland, Yonathan Anahory, Dries Smeets +7
Fatigue and aging of materials are, in large part, determined by the evolution of the atomic-scale structure in response to strains and perturbations. This coupling between microsc…
Kinetic Activation Relaxation Technique
Laurent Karim Béland, Peter Brommer, Fedwa El-Mellouhi +2
We present a detailed description of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo algorithm with on-the-fly event search.…