ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon

no code implementations • 1 Feb 2021 • Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller, William A. Goddard III, Adri C. T. van Duin

To study the impact of copper impurities inside bulk silicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice.

Materials Science Atomic and Molecular Clusters H.1

CLAIMED: A CLAssification-Incorporated Minimum Energy Design to explore a multivariate response surface with feasibility constraints

no code implementations • 9 Jun 2020 • Mert Y. Sengul, Yao Song, Linglin He, Adri C. T. van Duin, Ying Hung, Tirthankar Dasgupta

Motivated by the problem of optimization of force-field systems in physics using large-scale computer simulations, we consider exploration of a deterministic complex multivariate response surface.

Experimental Design General Classification