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

DOI: 10.48129/kjs.17205

Authors

  • Artoto Arkundato Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Jember, Jember, Indonesia https://orcid.org/0000-0002-4731-6999
  • Fiber Monado Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Sriwijaya, Palembang, Indonesia
  • Iwan Sugihartono Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Jakarta, Jakarta, Indonesia
  • Abu Khalid Riva'i Research Center For Radiation Detection and Nuclear Analysis, Research Organization For Nuclear Energy, National Research and Innovation Agency BRIN,
  • Zaki Su'ud Physics Department, Faculty of Mathematics and Natural Sciences, ITB, Bandung, Indonesia

DOI:

https://doi.org/10.48129/kjs.17205

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 (

Author Biographies

Artoto Arkundato, Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Jember, Jember, Indonesia

 

 

Fiber Monado, Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Sriwijaya, Palembang, Indonesia

 

 

Iwan Sugihartono, Dept. of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Jakarta, Jakarta, Indonesia

 

 

Abu Khalid Riva'i, Research Center For Radiation Detection and Nuclear Analysis, Research Organization For Nuclear Energy, National Research and Innovation Agency BRIN,

 

 

Zaki Su'ud, Physics Department, Faculty of Mathematics and Natural Sciences, ITB, Bandung, Indonesia

 

 

Published

12-06-2023