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[Analysis Case] Simulation of Impurity Diffusion in Silicon Crystals

It is possible to determine the diffusion pathways and barriers through simulation.

The electrical, optical, and magnetic properties of semiconductors are strongly influenced by defects and impurities present in the system. Therefore, to achieve the desired material properties, it is necessary to understand and control the behavior of defects and impurities. However, evaluating atomic-level microscopic behavior through experimental methods is challenging, making approaches using computational simulations effective. This document presents a case study using first-principles calculations with the NEB (Nudged Elastic Band) method to evaluate the diffusion pathways and barriers of metal impurities (Fe) in silicon crystals.

Company：一般財団法人材料科学技術振興財団　MST
Price：Other

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[Analysis Case] CO2 Adsorption Simulation on MOF using GCMC Method

The adsorption properties of nano-porous materials such as MOF and zeolite can be predicted!

MOFs (Metal-Organic Frameworks) are attracting attention as nano-porous materials with potential applications in separation processes, catalysis, and gas storage. The combinations of MOF topology, linkers, and metal nodes are vast, and the types of synthesizable MOFs are virtually limitless. Therefore, prior screening and understanding of the structure, function, and properties are crucial for the development of new MOF materials. In this case study, we predicted the CO2 adsorption amounts for various MOFs using the GCMC (Grand Canonical Monte Carlo) method and examined the factors affecting the adsorption characteristics.