Implementation of Interatomic Potential for Charged Particle Collision
ORAL
Abstract
Binary collision approximation (BCA) is the simulation method that deals with high-energy collisions such as plasma-material interactions. It is important to select appropriate interatomic potential models for that simulation. The Ziegler-Biersack-Littmark (ZBL) potential model has been often used in BCA calculations.
The ZBL potential model can only treat interaction between two neutral atoms. Therefore, the BCA simulation with the ZBL potential model corresponds to the neutral atom irradiation. In reality, however, the incident ions from plasma are charged particles.
In this study, we develop an interatomic potential model which can treat the interaction between an ion and a neutral atom. The interaction potential between an ion and a neutral atom constructed by ReGZ potential model was larger than the interaction potential between neutral atoms.
The ZBL potential model can only treat interaction between two neutral atoms. Therefore, the BCA simulation with the ZBL potential model corresponds to the neutral atom irradiation. In reality, however, the incident ions from plasma are charged particles.
In this study, we develop an interatomic potential model which can treat the interaction between an ion and a neutral atom. The interaction potential between an ion and a neutral atom constructed by ReGZ potential model was larger than the interaction potential between neutral atoms.
*The present work was supported by KAKENHI(19H011882 and 19K21870). The calculation for DFT was performed on "Plasma Simulator" (NEC SX-Aurora TSUBASA) in NIFS with the support and under the auspices of the NIFS Collaboration Research program (NIFS22KISS027).
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Presenters
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Yuto Toda
- National Institute for Fusion Science