DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Ree, Tai-Kyue | - |
dc.contributor.advisor | 이태규 | - |
dc.contributor.author | Choi, Yu-Mi | - |
dc.contributor.author | 최유미 | - |
dc.date.accessioned | 2011-12-13T04:23:39Z | - |
dc.date.available | 2011-12-13T04:23:39Z | - |
dc.date.issued | 1992 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=60459&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/31209 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 1992.8, [ ix, 94 p. ] | - |
dc.description.abstract | The hard-sphere radial distribution functions, gHS(r/d,$\eta$), for the face-centered cubic and hexagonal close-packed phases have been computed by the Monte Carlo method at nine values of packing fraction, $\eta[=(\pi/6)\rho{d}^3]$, ranging from 4\% below the melting density to 99\% of the close-packed density. The Monte Carlo data are used to improve available analytic expression for gHS(r/d,$\eta$). By utilizing the new gHS(r/d,$\eta$) in the Henderson and Grundke method [J. Chem. Phys. 63,601 (1975)], we next derive an expressions for yHS(r/d,$\eta$) [gHS(r/d,$\eta$)exp{$\beta$V HS($\gamma$)}] inside the hard-sphere diameter, d. These expressions are employed in a solid-state perturbation theory [J. Chem. Phys. 84,4547 (1986)] to compute solid-state and melting properties of Lennard-Jones and inverse-power potentials. Results are in close agreement with Monte Carlo and lattice-dynamics calculations performed in this, and previous work, The new gHS(r/d,$\eta$) shows a resonable thermodynamic consistendy as required by the Ornstein-Zernike relation. As an applicaiotn, we have constructed a high-pressure phase diagram for a truncated Lennard-Jones potential. From this study, we conclude that the new gHS(r/d,$\eta$) is an improvement over available expressions and that it is useful for solid-state calculations. We have applied our solid-state perturbation theory along with our accurate analytic expressions for the hard-sphere radial distribution functions in face-centered cubic and hexagonal close-packed phases. Contray to a static energy prediction favoring an hexagonal close-packed phases, heavy rare gases are experimentally known to solidify into a face-centered cubic phase over a large range of pressure at room temperature. This has remained as an outstanding unsolved question during the last decade. A theouy which can disting guish small differences (within 0.1\%) in the Helmholtz free energy of the two phases is required to resolve this issue. Our theoret... | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.title | Statistical mechanical theory of face-centered cubic and hexagonal close-packed crystals and its applications to crystal stability of rare-gas solids | - |
dc.title.alternative | 면심입방과 육방최밀결정체의 통계역학적인 이론과 비활성기체의 고체상태에서의 결정안정성에 대한 그적용 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 60459/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000865440 | - |
dc.contributor.localauthor | Ree, Tai-Kyue | - |
dc.contributor.localauthor | 이태규 | - |
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