Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method
Keywords:melting point, phase change curve, phase coexistence, molecular dynamics
Melting point, particularly metal, is one of the important data for many applications. For developing new materials, adequate theories for melting point are very crucial. The determination of melting point using the popular phase-change curve method is very easy but usually overestimate. In current work, we determine the melting point of a pure metal (iron) using the method of solid-liquid phase coexistence. For this goal, molecular dynamics simulation was applied to obtain data of trajectories of atoms. Simulation (LAMMPS) and data analysis (OVITO) procedures are strictly applied to obtain the accurate melting point of iron based on the obtained trajectories data. For initial structure design of simulation, we used the ATOMSK program. The melting point of iron obtained using the phase change curve (PCC) method is about 2750 K < TPCC < 3250 K and using the coexistence phase (CP) method is TCP = 2325 K. A more accurate calculation needs to include defects factor in the simulated material and calculation. In this research we use the Morse potential to represent all of the atomic interaction among atoms of Fe material.
Arkundato, A., Monado, F., Sugihartono, I., Rivai, A. K., & Su’ud, Z. (2022). Diffusion coefficient calculation of iron in liquid lead using molecular dynamics method with new mixing rule for Lennard-Jones potential parameters. Kuwait Journal of Science, 1–15.
Arkundato, A., Monado, F., Supeno, Misto, & Su’Ud, Z. (2019). Performance of the Fe-Ni-Cr steel alloy in high temperature molten liquid lead. Journal of Physics: Conference Series, 1170(1).
Arkundato, A., Su’ud, Z., Abdullah, M., & Sutrisno, W. (2013a). Molecular dynamic simulation on iron corrosion-reduction in high temperature molten lead-bismuth eutectic. Turkish Journal of Physics, 37(1), 132–144.
Arkundato, A., Su’Ud, Z., Abdullah, M., Sutrisno, W., & Celino, M. (2013b). Inhibition of iron corrosion in high temperature stagnant liquid lead: A molecular dynamics study. Annals of Nuclear Energy, 62, 298–306.
Britannica, T. E. of E. (2021). Melting Point. Encyclopedia Britannica. https://www.britannica.com/science/melting-point
Davis, S. M. (2008). Atomistic Computer Simulations of the Melting Process and High Pressure Conditions, Doctoral dissertation, KTH.
Girifalco, L. A. and Weizer, V. G. (1959). Application of the Morse Potential Function to Cubic Metals. Phys. Rev., 114(3), 687--690.
Helmenstine, A. M. (2021). Melting Point Definition in Chemistry. Thoughtco. https://www.thoughtco.com/definition-of-melting-point-604569
Imanullah, M. A. B., Arkundato, A., & Purwandari, E. (2018). Density of Liquid Lead as Function of Temperature and Pressure Based on the Molecular Dynamics Method. Computational And Experimental Research In Materials And Renewable Energy, 1(1), 1.
Kozlov, É.V., Popov, L.E. & Starostenkov, M. D. (1972). Calculation of the morse potential for solid gold. Soviet Physics Journal, 15, 395–396.
Maghfiroh, C. Y., Arkundato, A., Misto, & Maulina, W. (2020). Parameters (σ, ϵ) of Lennard-Jones for Fe, Ni, Pb for Potential and Cr based on Melting Point Values Using the Molecular Dynamics Method of the Lammps Program. Journal of Physics: Conference Series, 1491(1).
March, N. H. (1992). Point defects, elastic moduli and melting in metals. In Materials Modelling (p. 6). https://www.taylorfrancis.com/chapters/edit/10.1201/9781003062936-12/point-defects-elastic-moduli-melting-metals-march
Matthai, C. C., & Rainbow, J. (2017). Molecular Dynamics Studies of the Melting of Copper with Vacancies amd Dislocations at High Pressures. MRS Advances, 2(48), 2597–2602.
Hirel, P. (2015). Atomsk: A tool for manipulating and converting atomic data files. Computer Physics Communications, 197, 212–219.
Rogachev, S. A. (2019). Applicability of molecular dynamics method to the prediction of the melting point of refractory metals and compounds. IOP Conference Series: Materials Science and Engineering, 558(1).
Stukowski, A. (2010). Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18(1), 015012.
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in ’t Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., Shan, R., Stevens, M. J., Tranchida, J., Trott, C., & Plimpton, S. J. (2022). LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 271, 108171.
How to Cite
Copyright (c) 2022 artoto arkundato, Wenny Maulina, Lutfi Rohman, Ratna Dewi Syarifah, Mohammad Ali Shafii
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Please find the rights and licenses in JIF (Jurnal Ilmu Fisika).
The non-commercial use of the article will be governed by the Creative Commons Attribution license as currently displayed on Creative Commons Attribution-NonCommercial 4.0 International License.
2. Author's Warranties
The author warrants that the article is original, written by stated author(s), has not been published before, contains no unlawful statements, does not infringe the rights of others, is subject to copyright that is vested exclusively in the author and free of any third party rights, and that any necessary written permissions to quote from other sources have been obtained by the author(s).
3. User Rights
JIF's spirit is to disseminate articles published are as free as possible. Under the Creative Commons license, JIF permits users to copy, distribute, display, and perform the work for non-commercial purposes only. Users will also need to attribute authors and JIF on distributing works in the journal.
4. Rights of Authors
Authors retain the following rights:
- Copyright, and other proprietary rights relating to the article, such as patent rights,
- The right to use the substance of the article in future own works, including lectures and books,
- The right to reproduce the article for own purposes, provided the copies are not offered for sale,
- The right to self-archive the article.
If the article was jointly prepared by other authors, the signatory of this form warrants that he/she has been authorized by all co-authors to sign this agreement on their behalf, and agrees to inform his/her co-authors of the terms of this agreement.
This agreement can be terminated by the author or JIF upon two months's notice where the other party has materially breached this agreement and failed to remedy such breach within a month of being given the terminating party's notice requesting such breach to be remedied. No breach or violation of this agreement will cause this agreement or any license granted in it to terminate automatically or affect the definition of JIF.
This agreement entitles the author to no royalties or other fees. To such extent as legally permissible, the author waives his or her right to collect royalties relative to the article in respect of any use of the article by JIF or its sublicensee.
JIF will publish the article (or have it published) in the journal if the article's editorial process is successfully completed and JIF or its sublicensee has become obligated to have the article published. JIF may conform the article to a style of punctuation, spelling, capitalization, referencing and usage that it deems appropriate. The author acknowledges that the article may be published so that it will be publicly accessible and such access will be free of charge for the readers.