Sung, Siu Chung = 鎂矽酸鹽(MgSiO₃)在核幔邊界條件下的第一性原理研究 / 宋紹聰. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2008. / Includes bibliographical references (p. 110-115). / Abstracts in English and Chinese. / Sung, Siu Chung = Mei xi suan yan (MgSiO₃) zai he man bian jie tiao jian xia de di yi xing yuan li yan jiu / Song Shaocong. / Chapter 1 --- Introduction --- p.1 / Chapter 2 --- Review on MgSiO3 --- p.5 / Chapter 2.1 --- Interior of the Earth --- p.5 / Chapter 2.1.1 --- The importance of MgSiO3 in geosciences --- p.6 / Chapter 2.1.2 --- "Anomalies in lower mantle, D"" layer and the core-mantle boundary" --- p.7 / Chapter 2.2 --- Review on experimental and theoretical studies on MgSiO3 --- p.9 / Chapter 2.2.1 --- The perovskite structure --- p.9 / Chapter 2.2.2 --- MgSiO3 pv --- p.12 / Chapter 2.3 --- ppv structure --- p.14 / Chapter 2.3.1 --- MgSiO3 ppv --- p.15 / Chapter 2.3.2 --- MgSiO3 liquid --- p.18 / Chapter 3 --- Physical quantities in geoscience and molecular dynamics sim- ulations --- p.20 / Chapter 3.1 --- Equation of state --- p.21 / Chapter 3.2 --- Gruneisen parameter --- p.22 / Chapter 3.3 --- Thermoelasticity --- p.22 / Chapter 3.4 --- Phase transition --- p.24 / Chapter 3.5 --- Correlation function --- p.25 / Chapter 3.5.1 --- Pair Distribution function --- p.25 / Chapter 3.5.2 --- Coordination number --- p.27 / Chapter 3.5.3 --- Time correlation function and mean square displacement --- p.27 / Chapter 3.6 --- Seismic velocities --- p.28 / Chapter 4 --- Theoretical Methods --- p.30 / Chapter 4.1 --- Density Functional Theory --- p.30 / Chapter 4.2 --- Approximating exchange-correlation energy functional --- p.33 / Chapter 4.3 --- Car-Parrinello Molecular Dynamics --- p.34 / Chapter 4.4 --- Variable cell dynamics --- p.36 / Chapter 4.5 --- Nose-Hoover Thermostat --- p.37 / Chapter 5 --- Simulation method and details --- p.39 / Chapter 5.1 --- Structure at 0 K --- p.40 / Chapter 5.1.1 --- Initialization of simulation cells --- p.40 / Chapter 5.1.2 --- Convergence test --- p.41 / Chapter 5.1.3 --- "Electronic minimization, fictitious electronic mass and time step" --- p.42 / Chapter 5.2 --- Electronic and ionic minimization --- p.43 / Chapter 5.3 --- Cell optimization and structure at 0 K --- p.44 / Chapter 5.3.1 --- Optimized simulation cell of pv and ppv --- p.44 / Chapter 5.4 --- Equation of state and stability of solid --- p.46 / Chapter 5.5 --- Melting --- p.48 / Chapter 5.6 --- Statistical average --- p.50 / Chapter 6 --- MgSiO3 perovskite and post-perovskite at CMB conditions --- p.51 / Chapter 6.1 --- Equations of state of pv and ppv at 0 K --- p.51 / Chapter 6.2 --- Enthalpy of pv and ppv at 0 K --- p.54 / Chapter 6.3 --- Equations of state of pv and ppv at different temperatures --- p.55 / Chapter 6.4 --- Fluctuation of stress components of pv and ppv --- p.59 / Chapter 6.5 --- Pair distribution function of pv and ppv --- p.61 / Chapter 6.5.1 --- Pair distribution function at different temperatures with similar cell volume --- p.61 / Chapter 6.5.2 --- Pair distribution function at 4000 K and different volumes --- p.66 / Chapter 6.5.3 --- Pair distribution function at 6000 K and different volumes --- p.70 / Chapter 6.5.4 --- Coordination numbers --- p.74 / Chapter 7 --- Liquid structure at CMB conditions --- p.78 / Chapter 7.1 --- Equations of state of liquid --- p.78 / Chapter 7.2 --- Stress components of liquid --- p.80 / Chapter 7.3 --- Pair distribution function of liquid --- p.83 / Chapter 7.4 --- Coordination numbers of liquid --- p.88 / Chapter 7.4.1 --- Mean square displacement --- p.88 / Chapter 8 --- Phase diagram of MgSiO3 --- p.92 / Chapter 8.1 --- Pressure-temperature relations --- p.92 / Chapter 8.1.1 --- Enthalpy --- p.94 / Chapter 8.2 --- Internal energy --- p.96 / Chapter 8.3 --- Phase boundaries and phase diagram --- p.99 / Chapter 9 --- Discussions --- p.105 / Chapter 9.1 --- Phase diagram --- p.105 / Chapter 9.2 --- LDA vs GGA --- p.107 / Chapter 9.3 --- Pv and ppv at low pressure --- p.107 / Chapter 9.4 --- Two-phase method --- p.108 / Bibliography --- p.110 / Chapter A --- Rotation and shape optimization --- p.116
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_326469 |
| Date | January 2008 |
| Contributors | Sung, Siu Chung., Chinese University of Hong Kong Graduate School. Division of Physics. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, xiii, 118 p. : ill. ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
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