Presentation Information

[16p-P13-2]Construction of ReaxFF Force Field for Analysis of BN Deposition Mechanism in Thermal ALD Method

〇(M1)Seina Goto1,2, Takashi Tokumasu2 (1.Graduate School of Eng., Tohoku Univ., 2.Inst. of Fluid Science, Tohoku Univ.)

Keywords:

Molecular Dynamics Simulation,Boron Nitride

This study aims to construct a reactive force field for elucidating the film growth mechanism of the BN-ALD process and for calculating the temperature suitable for film formation by simulating the reaction between BCl3 and NH3 using the reactive force field molecular dynamics method. In this study, the selection of optimization parameters and the creation of datasets through DFT calculations were conducted to develop a reactive force field corresponding to BN-ALD. As a result, the efficiency of the optimization process was improved, and chemical reactivity was represented.

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