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Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals
dc.contributor.author | Laird, Brian Bostian | |
dc.date.accessioned | 2014-12-17T19:52:31Z | |
dc.date.available | 2014-12-17T19:52:31Z | |
dc.date.issued | 1992-06-01 | |
dc.identifier.citation | Laird, Brian Bostian. (1992). "Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals." The Journal of Chemical Physics, 97(4):2699-2704. http://dx.doi.org/10.1063/1.463059. | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1808/16156 | |
dc.description | This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/97/4/10.1063/1.463059. | |
dc.description.abstract | The isothermal elastic constants for the face‐centered‐cubic (fcc) and body‐centered‐cubic (bcc) hard‐sphere crystal are calculated for a range of densities using the modified weighted‐density functional of Denton and Ashcroft [Phys. Rev. A 3 9, 4701 (1989)]. The fcc elastic constants are shown to be in excellent agreement with the computer simulation data and to represent a significant improvement over the predictions of other density‐functional methods. The bcc crystal is predicted correctly to be unstable to shear, in agreement with simulation. This fact supports the conclusion that the bcc hard‐sphere solid, even though mechanically unstable, is well described by such methods. | |
dc.publisher | American Institute of Physics | |
dc.title | Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals | |
dc.type | Article | |
kusw.kuauthor | Laird, Brian Bostian | |
kusw.kudepartment | Chemistry | |
dc.identifier.doi | 10.1063/1.463059 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess |