Investigation of iron in high temperature molten liquid lead using the Lennard-Jones potential

Triwardani, Ayu; Arkundato, Artoto; Sutisna,; Maulina, Wenny; Purwandari, Endhah

doi:10.1063/5.0014875

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2023

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“…Here 𝐴 = 4𝜖𝜎 12 and 𝐵 = 4𝜖𝜎 6 . For simulating the interaction between two different types of atoms (for example, particle a and particle b), the parameter 𝜎 𝑎𝑏 and 𝜖 𝑎𝑏 used in the Lennard-Jones potential can be calculated from [7]:…”

Section: Theorymentioning

confidence: 99%

The iron melting point determination by 2D simulation

2023

J. Phys.: Conf. Ser.

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In the past research, molecular simulation has been widely used to simulate various properties of materials and understand atomic theory. The effect of the material’s surface tension and different closed-packed structures can also be successfully simulated by using the Lennard-Jones potential. However, the two-dimensional simulation of the iron’s melting point has not been studied deeply. Thus, by MATLAB, this project used the Lennard-Jones potential and 2D simulation to simulate the melting point of the iron (698.82 K-725.08 K) under certain pressure. This pair coefficient equation of the iron atom from 300K to 900K was found successfully. The pair coefficient equation is generally in line with expectations, but the calculated melting point is far away from the experimental result (1811 K). This is mainly because of the limitation of 2D simulation. (the vertical force is not contained) The advice for the future study is to use the 3D simulation to do the more accurate iron’s melting point calculation.

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Section: Theorymentioning

confidence: 99%

The iron melting point determination by 2D simulation

2023

J. Phys.: Conf. Ser.

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Investigation of iron in high temperature molten liquid lead using the Lennard-Jones potential

Cited by 1 publication

References 5 publications

The iron melting point determination by 2D simulation

The iron melting point determination by 2D simulation

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