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Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach
Abstract
We present a simple approach to calculate the solid-liquid interfacial free energy. This new method is based on the classical nucleation theory. Using the molecular dynamics simulation, we employ spherical crystal nuclei embedded in the supercooled liquids to create an ideal model of a homogeneous nucleation. The interfacial free energy is extracted by fitting the relation between the critical nucleus size and the reciprocal of the critical undercooling temperature. The orientationally averaged interfacial free energy is found to be 0.302±0.002 (in standard LJ unit). The temperature dependence of the interfacial free energy is also obtained in this work. We find that the interfacial free energy increases slightly with increasing temperature. The positive temperature coefficient of the interfacial free energy is in qualitative agreement with Spaepen’s analysis [Solid State Phys. 47, FS181 (1994)] and Turnbull’s empirical estimation [J. Appl. Phys. 21, 1022 (1950)].
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Phase Transformations in Metals and Alloys
Porter, D. A., & Easterling, K. E. (1992) · doi:10.1007/978-1-4899-3051-4 · Cited by 4,904
Cited by
Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
Sanz, E., Vega, C., Espinosa, J. R., Caballero-Bernal, R., Abascal, J. L. F., & Valeriani, C. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4028814 · Cited by 334
Metadata
- Authors
- Bai, X.-M., & Li, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-03-28
- Volume
- 124
- Issue
- 12
- Pages
- 124707-124707
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1983834311
- Cited by
- 203
- References
- 2
- FWCI
- 2.83
- Type
- journal article
- Language
- en
- Open access
- closed
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