Melting line of aluminum from simulations of coexisting phases
Open accessAbstract
We have performed simulations of coexisting liquid and solid phases of aluminum as an efficient way of mapping out the coexistence line. This technique is convenient, as it does not require complicated free-energy calculations for the different phases, but simply allows the system to equilibrate to a co-existence point. By altering the simulation volume and/or energy, a new coexistence point is found. The calculated method temperature is lower than previous results for the identical model; we suspect that this difference is due to the difficulty of calculating the free energy of the liquid phase, leading to inaccuracies in the previous work. A thorough examination of several different system sizes, from 1024 to 65 536 particles, indicates that the results are only weakly dependent upon the system size.
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Melting point is significantly more challenging to compute than static material properties such as elastic or lattice constants, both numerically and computationally.
“Unlike static material properties such as elastic or lattice constants, the melting point is significantly more challenging to compute, both numerically and computationally.31”
From Multi-agentic AI framework for end-to-end atomistic simulations (2026) · cites this paper as [31]
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Cites
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A fully automated approach to calculate the melting temperature of elemental crystals
Zhu, L.-F., Janssen, J., Ishibashi, S., Körmann, F., Grabowski, B., & Neugebauer, J. (2021) · Computational Materials Science · doi:10.1016/j.commatsci.2020.110065 · Cited by 47 · see citing works
Multi-agentic AI framework for end-to-end atomistic simulations
Vriza, A., Kornu, U., Koneru, A., Chan, H., & Sankaranarayanan, S. K. R. S. (2026) · Digital Discovery · doi:10.1039/d5dd00435g · Cited by 8 · see citing works
- Authors
- Morris, J. R., Wang, C. Z., Ho, K. M., & Chan, C. T.
- Affiliations
- Iowa State University (US)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-02-01
- Volume
- 49
- Issue
- 5
- Pages
- 3109-3115
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2016197031
- Cited by
- 558
- References
- 13
- Citations by year
- 2026: 23 · 2025: 36 · 2024: 34 · 2023: 53 · 2022: 30 · 2021: 23 · 2020: 24 · 2019: 20 · 2018: 29 · 2017: 15 · 2016: 19 · 2015: 23 · 2014: 13 · 2013: 18 · 2012: 17
- FWCI
- 4.61
- Type
- journal article
- Language
- en
- Open access
- green
- repository.ust.hk
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- PubMed (publishedVersion)
- Rare & Special e-Zone (The Hong Kong University of Science and Technology) (submittedVersion)
- Topics
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Earth and Planetary Sciences › Atmospheric Science › nanoparticles nucleation surface interactions
- Physical Sciences › Materials Science › Materials Chemistry › Solidification and crystal growth phenomena
- Keywords
- aluminum, melting line, coexistence line, solid-liquid coexistence, melting, free energy, system size dependence, melting point
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