Over the last 6 years, my group has been hard at work with the development of kinetic ART (kART), an off-lattice kinetic Monte-Carlo (KMC) method with on-the-fly catalog building.
Standard KMC, developed in the 1970’s and applied to materials science the end of the 1980’s, is limited to on-lattice configurations. This meant very limited applications. in the study of semiconductors, alloys, interfaces and, in general, complex systems where (1) it is not possible to identify diffusion mechanisms beforehand and (2) off-lattice positions and elastic effects are important. While the development of kinetic ART was challenging, we developed a proof of concept in 2008 (El Mellouhi, NM and Lewis, 2008) and we have since the end of 2012 a very solid code that can now produce exciting new science.
At the moment, kART, based on an original use of topological classification and ART nouveau, is one of a handfuld KMC methods that can be applied to disordered or complex materials such as ion-bombarded crystal, amorphous semiconductors and glasses.
As such, the method opens new fields of simulations and it is attracting considerable attention that should be growing with the publication of recent atomistic simulations of the evolution of complex systems over time scales of 1 second or longer, more than 10 million times longer than anything available until now
Obtaining the code
KART is distributed freely through a gitlab repository. Please contact me with your gitlab usename to be added to the members of this repository.
Selected work
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Rahman, M. M., El-Mellouhi, F., Bouhali, O., Becquart, C. S., & Mousseau, N. (2021). Pressure effect on diffusion of carbon at the 85.91 ⟨100⟩ symmetric tilt grain boundary of α-iron. Physical Review Materials, 5(4), 043605. https://doi.org/10.1103/PhysRevMaterials.5.043605 Download
Mahmoud, S., Carrez, P., Landeiro Dos Reis, M., Mousseau, N., & Cordier, P. (2021). Diffusion mechanism of bound Schottky defect in magnesium oxide. Physical Review Materials, 5(3), 033609. https://doi.org/10.1103/PhysRevMaterials.5.033609 Download
Becquart, C. S., Mousseau, N., & Domain, C. (2020). 1.24 - Kinetic Monte Carlo Simulations of Irradiation Effects. In R. J. M. Konings & R. E. Stoller (Eds.), Comprehensive Nuclear Materials (Second Edition) (pp. 754–778). Elsevier. http://www.sciencedirect.com/science/article/pii/B9780128035818116856 Download
Trochet, M., Mousseau, N., Béland, L. K., & Henkelman, G. (2020). Off-Lattice Kinetic Monte Carlo Methods. In W. Andreoni & S. Yip (Eds.), Handbook of Materials Modeling : Methods: Theory and Modeling (pp. 1–29). Springer International Publishing. https://doi.org/10.1007/978-3-319-42913-7_29-1 Download
Eliassen, S. N. H., Friis, J., Ringdalen, I. G., Mousseau, N., Trochet, M., & Li, Y. (2019). Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique. Phys. Rev. B, 100(15), 155305. https://doi.org/10.1103/PhysRevB.100.155305 Download
Restrepo, O. A., Mousseau, N., Trochet, M., El-Mellouhi, F., Bouhali, O., & Becquart, C. S. (2018). Carbon diffusion paths and segregation at high-angle tilt grain boundaries in \ensuremath\alpha-Fe studied by using a kinetic activation-relation technique. Phys. Rev. B, 97(5), 054309. https://doi.org/10.1103/PhysRevB.97.054309 Download
Henkelman, G., Jónsson, H., Lelièvre, T., Mousseau, N., & Voter, A. F. (2018). Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications. In W. Andreoni & S. Yip (Eds.), Handbook of Materials Modeling : Methods: Theory and Modeling (pp. 1–10). Springer International Publishing. https://doi.org/10.1007/978-3-319-42913-7_31-1 Download
Candela, R., Becquart, C. S., Domain, C., Mousseau, N., & Veiga, R. (2018). Interaction between interstitial carbon atoms and an 1/2 111 SIA loop in an iron matrix: a combined DFT, off lattice KMC and MD study. J. Physics: Condensed Matter, 30, 335901. Download
Becquart, C. S., Mousseau, N., & Domain, C. (2018). Atomistic Kinetic Monte Carlo and Solute Effects. In W. Andreoni & S. Yip (Eds.), Handbook of Materials Modeling : Methods: Theory and Modeling (pp. 1–20). Springer International Publishing. https://doi.org/10.1007/978-3-319-42913-7_31-1 Download
Trochet, M., & Mousseau, N. (2017). Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study. Phys. Rev. B, 96(13), 134118. https://doi.org/10.1103/PhysRevB.96.134118 Download
López, P., Ruiz, D. C., Santos, I., Aboy, M., Marqués, L. A., Trochet, M., Mousseau, N., & Pelaz, L. (2017). Evaluation of energy barriers for topological transitions of Si self-interstitial clusters by classical molecular dynamics and the kinetic activation-relaxation technique. 2017 Spanish Conference on Electron Devices (CDE), 1–4. https://doi.org/10.1109/CDE.2017.7905224 Download
Jay, A., Raine, M., Richard, N., Mousseau, N., Goiffon, Vi., Hémeryck, A., & Magna, P. (2017). Simulation of Single Particle Displacement Damage in Silicon–Part II: Generation and Long-Time Relaxation of Damage Structure. IEEE Transactions on Nuclear Science, 64(1), 141. Download
Trochet, M., Sauvé-Lacoursière, A., & Mousseau, N. (2017). Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems. The Journal of Chemical Physics, 147(15), 152712. https://doi.org/10.1063/1.4995426 Download
Sahputra, I. H., Chakrabarty, A., Restrepo, O. A., Bouhali, O., Mousseau, N., Becquart, C. S., & El-Mellouhi, F. (2017). Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups. Physica Status Solidi (b), 254(2), 1600408-n/a. https://doi.org/10.1002/pssb.201600408 Download Download
Restrepo, O. A., Becquart, C. S., El-Mellouhi, F., Bouhali, O., & Mousseau, N. (2017). Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique. Acta Materialia, 136, 303–314. https://doi.org/http://dx.doi.org/10.1016/j.actamat.2017.07.009 Download
Restrepo, O. A., Mousseau, N., El-Mellouhi, F., Bouhali, O., Trochet, M., & Becquart, C. S. (2016). Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation technique. Computational Materials Science, 112, Part A, 96–106. https://doi.org/10.1016/j.commatsci.2015.10.017 Download
Trochet, M., Béland, L. K., Brommer, P., Joly, J.-F., & Mousseau, N. (2015). Diffusion of point defects in crystalline silicon using the kinetic ART method. Phys. Rev. B, 91, 224106. http://normandmousseau.com/publications/166.pdf Download
N’Tsouaglo, G. K., Béland, L. K., Joly, J.-F., Brommer, P., Mousseau, N., & Pochet, P. (2015). Probing potential energy surface exploration strategies for complex systems. J. Chem. Theory Comput., 11, 1970–1977. http://normandmousseau.com/publications/165.pdf Download
Mousseau, N., Brommer, P., Joly, J.-F., Béland, L. K., El-Mellouhi, F., N’Tsouaglo, G. K., Restrepo, O. A., & Trochet, M. (2015). Following atomistic kinetics on experimental timescales with the kinetic Activation-Relaxation Technique. Computational Materials Science, 100, 111–123. http://normandmousseau.com/publications/160.pdf Download
Brommer, P., Béland, L. K., Joly, J.-F., & Mousseau, N. (2014). Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study. Phys. Rev. B, 90(13), 134109. https://doi.org/10.1103/PhysRevB.90.134109 Download
Béland, L. K., & Mousseau, N. (2013). Long-time relaxation of ion-bombarded silicon studied with the kinetic activation-relaxation technique: Microscopic description of slow aging in a disordered system. Physical Review B, 88(21), 214201. https://doi.org/10.1103/PhysRevB.88.214201 Download
Béland, L. K., Anahory, Y., Smeets, D., Guihard, M., Brommer, P., Joly, J.-F., Pothier, J.-C., Lewis, L. J., Mousseau, N., & Schiettekatte, F. (2013). Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c-Si. Physical Review Letters, 111(10), 105502. https://doi.org/10.1103/PhysRevLett.111.105502 Download
Joly, J.-F., Béland, L. K., Brommer, P., & Mousseau, N. (2013). Contribution of vacancies to relaxation in amorphous materials: A kinetic activation-relaxation technique study. Physical Review B, 87(14), 144204. https://doi.org/10.1103/PhysRevB.87.144204 Download
Béland, L. K., Brommer, P., El-Mellouhi, F., Joly, J.-F., & Mousseau, N. (2011). Kinetic activation-relaxation technique. Physical Review E, 84(4), 046704. https://doi.org/10.1103/PhysRevE.84.046704 Download
El-Mellouhi, F., Mousseau, N., & Lewis, L. J. (2008). Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm. Physical Review B, 78(15), 153202. https://doi.org/10.1103/PhysRevB.78.153202 Download
Bulatov, V., Colombo, L., Cléri, F., Lewis, L. J., & Mousseau, N. (Eds.). (2001). Advances in materials theory and modeling - bridging over multiple length and time scale (Vol. 677). Materials Research Society, Symposium proceedings.
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