Crystal-melt interfacial free energies in metals: fcc versus bcc

D. Y. Sun; M. Asta; J. J. Hoyt; M. I. Mendelev; D. J. Srolovitz

doi:10.1103/PhysRevB.69.020102

Crystal-melt interfacial free energies in metals: fcc versus bcc

D. Y. Sun, M. Asta, J. J. Hoyt, M. I. Mendelev, D. J. Srolovitz

Research output: Contribution to journal › Article › peer-review

104 Scopus citations

Abstract

The structural dependence of crystal-melt interfacial free energies (γ) is investigated for fcc and bcc solids through molecular-dynamics calculations employing interatomic potentials for Fe. We compute ≈30-35% lower values of γ for the bcc structure, and find that our results cannot be explained simply in terms of differences in latent heats (L) or densities (ρ) for bulk bcc and fcc phases. We observe a strong structural dependence of the Turnbull coefficient α = γ/Lρ^2/3, and find a trend towards lower crystalline anisotropies of γ for the bcc structure relative to fcc.

Original language	English
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	69
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.69.020102
State	Published - 23 Jan 2004
Externally published	Yes

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title = "Crystal-melt interfacial free energies in metals: fcc versus bcc",

abstract = "The structural dependence of crystal-melt interfacial free energies (γ) is investigated for fcc and bcc solids through molecular-dynamics calculations employing interatomic potentials for Fe. We compute ≈30-35\% lower values of γ for the bcc structure, and find that our results cannot be explained simply in terms of differences in latent heats (L) or densities (ρ) for bulk bcc and fcc phases. We observe a strong structural dependence of the Turnbull coefficient α = γ/Lρ2/3, and find a trend towards lower crystalline anisotropies of γ for the bcc structure relative to fcc.",

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T2 - fcc versus bcc

AU - Sun, D. Y.

AU - Asta, M.

AU - Hoyt, J. J.

AU - Mendelev, M. I.

AU - Srolovitz, D. J.

PY - 2004/1/23

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N2 - The structural dependence of crystal-melt interfacial free energies (γ) is investigated for fcc and bcc solids through molecular-dynamics calculations employing interatomic potentials for Fe. We compute ≈30-35% lower values of γ for the bcc structure, and find that our results cannot be explained simply in terms of differences in latent heats (L) or densities (ρ) for bulk bcc and fcc phases. We observe a strong structural dependence of the Turnbull coefficient α = γ/Lρ2/3, and find a trend towards lower crystalline anisotropies of γ for the bcc structure relative to fcc.

AB - The structural dependence of crystal-melt interfacial free energies (γ) is investigated for fcc and bcc solids through molecular-dynamics calculations employing interatomic potentials for Fe. We compute ≈30-35% lower values of γ for the bcc structure, and find that our results cannot be explained simply in terms of differences in latent heats (L) or densities (ρ) for bulk bcc and fcc phases. We observe a strong structural dependence of the Turnbull coefficient α = γ/Lρ2/3, and find a trend towards lower crystalline anisotropies of γ for the bcc structure relative to fcc.

UR - https://www.scopus.com/pages/publications/1442263677

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DO - 10.1103/PhysRevB.69.020102

M3 - 文章

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VL - 69

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 2

ER -

Crystal-melt interfacial free energies in metals: fcc versus bcc

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