dc.contributor.author | Laird, Brian Bostian | |
dc.contributor.author | Kroll, D. M. | |
dc.date.accessioned | 2015-01-12T15:47:01Z | |
dc.date.available | 2015-01-12T15:47:01Z | |
dc.date.issued | 1990-10-15 | |
dc.identifier.citation | Laird, Brian Bostian; Kroll, D. M. (1990). "Freezing of soft spheres: A critical test for weighted-density-functional theories." Physical Review A, 42:4810. http://dx.doi.org/10.1103/PhysRevA.42.4810 | |
dc.identifier.issn | 1050-2947 | |
dc.identifier.uri | http://hdl.handle.net/1808/16226 | |
dc.description | This is the publisher's version, also available electronically from http://journals.aps.org/pra/abstract/10.1103/PhysRevA.42.4810 | |
dc.description.abstract | We study the freezing properties of systems with inverse-power and Yukawa interactions (soft spheres), using recently developed weighted-density-functional theories. We find that the modified weighted-density-functional approximation (MWDA) of Denton and Ashcroft yields results for the liquid to face-centered-cubic (fcc) structure transition that represent a significant improvement over those of earlier ‘‘second-order’’ density-functional freezing theories; however, this theory, like the earlier ones, fails to predict any liquid to body-centered-cubic (bcc) transition, even under conditions where the computer simulations indicate that this should be the equilibrium solid structure. In addition, we show that both the modified effective-liquid approximation (MELA) of Baus [J. Phys. Condens. Matter 2, 2111 (1990)] and the generalized effective-liquid approximation of Lutsko and Baus [Phys. Rev. Lett. 64, 761 (1990)], while giving excellent results for the freezing of hard spheres, fail completely to predict freezing into either fcc or bcc solid phases for soft inverse-power potentials. We also give an alternate derivation of the MWDA that makes clearer its connection to earlier theories. | |
dc.publisher | American Physical Society | |
dc.title | Freezing of soft spheres: A critical test for weighted-density-functional theories | |
dc.type | Article | |
kusw.kuauthor | Laird, Brian Bostian | |
kusw.kudepartment | Chemistry | |
dc.identifier.doi | 10.1103/PhysRevA.42.4810 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess | |