Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy

by: Ruslan L Davidchack, Brian B Laird

Physical Review Letters, Vol. 94, No. 8. (2005), pp. 086102-086102.

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摘要

We examine via molecular simulation the dependence of the crystal-melt interfacial free energy on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r) = (/r)n, 6n100. Both the magnitude and anisotropy of are found to increase as the range of the potential increases. Also we find that bcc<fcc, consistent with recent observations that some fcc forming fluids nucleate via formation of metastable bcc nuclei. The anisotropy in is also seen to be smaller in the bcc systems. By extrapolation, we also obtain an improved estimate of for hard spheres.

@article{laird05, abstract = {We examine via molecular simulation the dependence of the crystal-melt interfacial free energy on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r) = (/r)n, 6n100. Both the magnitude and anisotropy of are found to increase as the range of the potential increases. Also we find that bcc<fcc, consistent with recent observations that some fcc forming fluids nucleate via formation of metastable bcc nuclei. The anisotropy in is also seen to be smaller in the bcc systems. By extrapolation, we also obtain an improved estimate of for hard spheres.}, author = {Davidchack, Ruslan L. and Laird, Brian B. }, citeulike-article-id = {3015849}, doi = {http://dx.doi.org/10.1103/PhysRevLett.94.086102}, journal = {Physical Review Letters}, keywords = {crystals, hard-sphere, interface}, number = {8}, pages = {086102}, posted-at = {2008-07-17 23:08:22}, priority = {2}, publisher = {APS}, title = {Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy}, url = {http://dx.doi.org/10.1103/PhysRevLett.94.086102}, volume = {94}, year = {2005} }

RIS record

TY - JOUR ID - laird05 L3 - citeulike-article-id:3015849 N2 - We examine via molecular simulation the dependence of the crystal-melt interfacial free energy on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r) = (/r)n, 6n100. Both the magnitude and anisotropy of are found to increase as the range of the potential increases. Also we find that bcc<fcc, consistent with recent observations that some fcc forming fluids nucleate via formation of metastable bcc nuclei. The anisotropy in is also seen to be smaller in the bcc systems. By extrapolation, we also obtain an improved estimate of for hard spheres. IS - 8 JF - Physical Review Letters EP - 086102 TI - Crystal Structure and Interaction Dependence of the Crystal-Melt Interfacial Free Energy PB - APS VL - 94 SP - 086102 KW - crystals KW - hard-sphere KW - interface AU - Davidchack, Ruslan AU - Laird, Brian PY - 2005/// UR - http://dx.doi.org/10.1103/PhysRevLett.94.086102 ER -

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