dc.contributor.author | Davidchack, Ruslan L. | |
dc.contributor.author | Laird, Brian Bostian | |
dc.date.accessioned | 2014-12-16T22:28:02Z | |
dc.date.available | 2014-12-16T22:28:02Z | |
dc.date.issued | 2003-04-11 | |
dc.identifier.citation | Davidchack, Ruslan L.; Laird, Brian Bostian. (2003). "Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system." The Journal of Chemical Physics, 118(16):7651. http://dx.doi.org/10.1063/1.1563248 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1808/16137 | |
dc.description | This is the publishers' version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/118/16/10.1063/1.1563248. | |
dc.description.abstract | Extending to continuous potentials a cleaving wall molecular dynamics simulation method recently developed for the hard-sphere system [Phys. Rev. Lett. 85, 4751 (2000)], we calculate the crystal–melt interfacial free energies, γ, for a Lennard-Jones system as functions of both crystal orientation and temperature. At the triple point, T*=0.617, the results are consistent with an earlier cleaving potential calculation by Broughton and Gilmer [J. Chem. Phys. 84, 5759 (1986)], however, the greater precision of the current calculation allows us to accurately determine the anisotropy of γ. From our data we find that, at all temperatures studied, γ111<γ110<γ100. A comparison is made to the results from our previous hard-sphere calculation and to recent results for Ni by Asta, Hoyt, and Karma [Phys. Rev. B 66 100101(R) (2002)]. | |
dc.publisher | American Institute of Physics | |
dc.title | Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system | |
dc.type | Article | |
kusw.kuauthor | Laird, Brian B. | |
kusw.kudepartment | Chemistry | |
dc.identifier.doi | 10.1063/1.1563248 | |
dc.identifier.orcid | https://orcid.org/0000-0001-9418-5322 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess | |