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On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems

Camille Rincent, Juan-Ricardo Castillo-Sánchez, Aïmen E. Gheribi and Jean-Philippe Harvey

Article (2023)

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Classical molecular dynamics simulations of metallic systems have been extensively applied in recent years for the exploration of the energetic behavior of mesoscale structures and for the generation of thermodynamic and physical properties. The evaluation of the conditions leading to the melting of pure metals and alloys is particularly challenging as it involves at one point the simultaneous presence of both a solid and a liquid phase. Defects such as vacancies, dislocation, grain boundaries and pores typically promote the melting of a solid by locally increasing its free energy which favors the destruction of long-range ordering at the origin of this phase transition. In real materials, many of these defects are microscopic and cannot yet be modelled via conventional atomistic simulations. Still, molecular dynamics-based methodologies are commonly used to estimate the melting temperature of solids. These methods involve the use of mesoscale supercells with various nanoscale defects. Moreover, the deterministic nature of classical MD simulations requires the adequate selection of the initial configuration to be melted. In this context, the main objective of this paper is to quantify the precision of the existing classical molecular dynamics computational methods used to evaluate the melting point of pure compounds as well as the solidus/liquidus lines of Al-based binary metallic systems. We also aim to improve the methodology of different approaches such as the void method, the interface method as well as the grain method to obtain a precise evaluation of the melting behavior of pure metals and alloys. We carefully analyzed the importance of the local chemical ordering on the melting behavior. The ins and outs of different numerical methods in predicting the melting temperature via MD are discussed through several examples related to pure metallic elements, congruently and non-congruently melting compounds as well as binary solid solutions. It is shown that the defect distribution of the initial supercell configuration plays an important role upon the description of the melting mechanism of solids leading to a poor predictive capability of melting temperature if not properly controlled. A new methodology based on defect distribution within the initial configuration is proposed to overcome these limitations.

Uncontrolled Keywords

large-scale molecular dynamics simulations; melting dynamics; phase transition; liquidus; solidus; 2NN-MEAM force field

Subjects: 1800 Chemical engineering > 1800 Chemical engineering
1800 Chemical engineering > 1802 Biochemical engineering
2950 Applied mathematics > 2960 Mathematical modelling
Department: Department of Chemical Engineering
Department of Mathematics and Industrial Engineering
Research Center: CRCT - Centre for Research in Computational Thermochemistry
Funders: GRSNG / NSERC, Alcoa, Hydro Aluminum, Constellium, Rio Tinto Aluminum, Elysis, CRITM
PolyPublie URL: https://publications.polymtl.ca/53578/
Journal Title: Physical Chemistry Chemical Physics (vol. 25, no. 15)
Publisher: The Royal Society of Chemistry
DOI: 10.1039/d3cp00912b
Official URL: https://doi.org/10.1039/d3cp00912b
Date Deposited: 10 Jul 2023 16:30
Last Modified: 06 Oct 2023 03:57
Cite in APA 7: Rincent, C., Castillo-Sánchez, J.-R., Gheribi, A. E., & Harvey, J.-P. (2023). On the exploration of the melting behavior of metallic compounds and solid solutions via multiple classical molecular dynamics approaches: application to Al-based systems. Physical Chemistry Chemical Physics, 25(15), 10866-10884. https://doi.org/10.1039/d3cp00912b


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