Direct Calculation of the Hard-Sphere Crystal /Melt Interfacial Free Energy

by: Ruslan L Davidchack, Brian B Laird

Physical Review Letters, Vol. 85, No. 22. (27 November 2000), pp. 4751-4754.

View FullText article

DOI, PROLA (abstract), PROLA (pdf)

Reviews [Write a review of this article]

There are no reviews of this article

Find related articles from these CiteULike users

weeks

Find related articles with these CiteULike tags

crystals, hard-sphere, interface

摘要

We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy γ for a system of hard spheres of diameter σ. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-sphere walls, separate bulk crystal, and fluid systems, which are then merged to form an interface. We find the interfacial free energy to be slightly anisotropic with γ = 0.62±0.01, 0.64±0.01, and 0.58±0.01kBT/σ2 for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments.

@article{laird00, abstract = {We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy γ for a system of hard spheres of diameter σ. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-sphere walls, separate bulk crystal, and fluid systems, which are then merged to form an interface. We find the interfacial free energy to be slightly anisotropic with γ = 0.62±0.01, 0.64±0.01, and 0.58±0.01kBT/σ2 for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments.}, author = {Davidchack, Ruslan L. and Laird, Brian B. }, citeulike-article-id = {3015842}, doi = {http://dx.doi.org/10.1103/PhysRevLett.85.4751}, journal = {Physical Review Letters}, keywords = {crystals, hard-sphere, interface}, month = {November}, number = {22}, pages = {4751--4754}, posted-at = {2008-07-17 22:56:25}, priority = {0}, publisher = {American Physical Society}, title = {Direct Calculation of the Hard-Sphere Crystal /Melt Interfacial Free Energy}, url = {http://dx.doi.org/10.1103/PhysRevLett.85.4751}, volume = {85}, year = {2000} }

RIS record

TY - JOUR ID - laird00 L3 - citeulike-article-id:3015842 N2 - We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy γ for a system of hard spheres of diameter σ. The calculation is performed by thermodynamic integration along a reversible path defined by cleaving, using specially constructed movable hard-sphere walls, separate bulk crystal, and fluid systems, which are then merged to form an interface. We find the interfacial free energy to be slightly anisotropic with γ = 0.62±0.01, 0.64±0.01, and 0.58±0.01kBT/σ2 for the (100), (110), and (111) fcc crystal/fluid interfaces, respectively. These values are consistent with earlier density functional calculations and recent experiments. IS - 22 JF - Physical Review Letters EP - 4754 TI - Direct Calculation of the Hard-Sphere Crystal /Melt Interfacial Free Energy PB - American Physical Society VL - 85 SP - 4751 KW - crystals KW - hard-sphere KW - interface AU - Davidchack, Ruslan AU - Laird, Brian PY - 2000/11/27/ UR - http://dx.doi.org/10.1103/PhysRevLett.85.4751 ER -

RIS BibTeX