Diffusion coefficient calculation of iron in liquid lead using molecular dynamics method with new mixing rule for Lennard-Jones potential parameters

Monado, Fiber (2023) Diffusion coefficient calculation of iron in liquid lead using molecular dynamics method with new mixing rule for Lennard-Jones potential parameters. Kuwait J.Sci, 50 (3b). pp. 1-14. ISSN 2307-4108

Text DiffusionCoefficient_Artoto2023_17205-Final MS-117301-1-10-20230612.pdf Download (1MB)

Abstract

The diffusion coefficient data of materials are crucial for several applications, and can be calculated theoretically up to considerable accuracies. Using molecular dynamics simulation it is possible to compute this property for several conditions as temperature and pressure. The corrosion phenomena of steel types in the fast nuclear reactor can be correlated and studied based on the the diffusion process of iron atoms that dissolve into a liquid lead coolant via molecular dynamics methods using certain potential energy. A widely type of the interatomic interaction potential of materials is the Lennard-Jones potential. Regarding this potential, for a pair of different elements A and B, we can determine the potential parameter (�AB ,�AB) using a formula. However for a metal system as the liquid metal corrosion, the Lennard-Jones potential could be inefficienlty accurate. In this study we propose a novel mixing rule to determine (�AB ,�AB) for better property calculation results, similar to iron diffusion coefficient. We propose a novel formula for the metal system. Using this novel formula, the molecular dynamics simulation exhibits relatively accurate results. The iron diffusion coefficient can be estimated as DFe⇢Pb (T) = 1.98847 × 10-7 exp(- 37064.47/RT) [m2 /s], with an error of apporoximately < 7.2% and > 10% for < 1073 K and T > 1073 K, respectively. The best calculation for DFe⇢Pb (T) has an error of approximately 1.55% for temperature 923 K.

Item Type:	Article
Subjects:	Q Science > QC Physics > QC1-999 Physics
Divisions:	08-Faculty of Mathematics and Natural Science > 45102-Physics (S2)
Depositing User:	Dr Fiber Monado
Date Deposited:	19 Jun 2023 21:37
Last Modified:	19 Jun 2023 21:37
URI:	http://repository.unsri.ac.id/id/eprint/111738

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