First-principles study of MgSiO₃ at core-mantle boundary conditions.

• Other Authors: Sung, Siu Chung.
• Format: Others
• Language: English; Chinese
• Published: 2008
• Subjects: Core-mantle boundary; Magnesium compounds; Silicates; Perovskite; Phase transformations (Statistical physics)
• Online Access: http://library.cuhk.edu.hk/record=b5893720; http://repository.lib.cuhk.edu.hk/en/item/cuhk-326469

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