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• W2123156729 abstract "The crystal-metal interfacial free energy for a six-site model of succinonitrile [NC–(CH2)2–CN] has been calculated using molecular-dynamics simulation from the power spectrum of capillary fluctuations in interface position. The orientationally averaged magnitude of the interfacial free energy is determined to be (7.0±0.4)×10−3Jm−2. This value is in agreement (within the error bars) with the experimental value [(7.9±0.8)×10−3Jm−2] of Maraşli et al. [J. Cryst. Growth 247, 613 (2003)], but is about 20% lower than the earlier experimental value [(8.9±0.5)×10−3Jm−2] obtained by Schaefer et al. [Philos. Mag. 32, 725 (1975)]. In agreement with the experiment, the calculated anisotropy of the interfacial free energy of this body-centered-cubic material is small. In addition, the Turnbull coefficient from our simulation is also in agreement with the experiment. This work demonstrates that the capillary fluctuation method of Hoyt et al. [Phys. Rev. Lett. 86, 5530 (2001)] can be successfully applied to determine the crystal-melt interfacial free energy of molecular materials." @default.
• W2123156729 created "2016-06-24" @default.
• W2123156729 creator A5036294487 @default.
• W2123156729 creator A5050379603 @default.
• W2123156729 date "2006-01-28" @default.
• W2123156729 modified "2023-09-22" @default.
• W2123156729 title "Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation" @default.
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• W2123156729 doi "https://doi.org/10.1063/1.2149859" @default.
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