The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in g...The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young＇s mod- ulus, and Vickers hardness of Zr2A1C are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young＇s modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.展开更多
In this study, the thermal expansion and heat capacity of San Carlos olivine under high temperature and high pressure are reported. Combining accurate sound velocity data under different P–T conditions with density a...In this study, the thermal expansion and heat capacity of San Carlos olivine under high temperature and high pressure are reported. Combining accurate sound velocity data under different P–T conditions with density and heat capacity data at ambient pressure, the density,adiabatic bulk modulus, shear modulus, and most importantly, thermal expansion and heat capacity, of San Carlos are extracted to 14 GPa by a numerical procedure using classic thermodynamic relationships. These data are in agreement with published findings. To estimate the temperature gradient in the upper mantle, we also report the fitting equations of thermal expansion and heat capacity of San Carlos olivine as a function of both temperature and pressure to the P–T condition of the 410 km discontinuity,which provide the thermodynamic properties with increasing depth in the Earth's interior.展开更多
Recent studies have shown that major nominally anhydrous minerals in the Earth's mantle, such as olivine, pyroxene and garnet, can incorporate considerable amounts of water as structurally bound hydroxyl. Even a s...Recent studies have shown that major nominally anhydrous minerals in the Earth's mantle, such as olivine, pyroxene and garnet, can incorporate considerable amounts of water as structurally bound hydroxyl. Even a small amount of water is present in mantle minerals, it can strongly affect a number of physical properties, including density, sound velocity, melting temperature, and electrical conductivities. The presence of water can also influence the dynamic behavior, lead to lateral velocity heterogeneities, and affect the material circulation of the Earth's deep interior. In particular, seismic studies have reported the existence of low-velocity zones in various locations of the Earth's upper mantle and transition zone, which has been expected to be associated with the presence of water in the region. In the past two decades, the effect of water on the elasticity and sound velocities of minerals at relevant pressure-temperature(P-T) conditions of the Earth's mantle attracted extensive interests. Combining the high P-T experimental and theoretical mineralogical results with seismic observations provides crucial constraints on the distribution of water in the Earth's mantle. In this study, we summarize recent experimental and theoretical mineral physics results on how water affects the elasticity and sound velocity of nominally anhydrous minerals in the Earth's mantle, which aims to provide new insights into the effect of hydration on the density and velocity profile of the Earth's mantle, which are of particular importance in understanding of water distribution in the region.展开更多
基金This work was supportted by the National Natural Science Foundation of China （No.11447176 and No.11447152）, the National Natural Science Foundation of China and the China Academy of Engineering Physics （No.U1230201）, and the Doctor Foundation of Southwest University of Science and Technology （No.13zx7137 and No.14zx7167）.
文摘The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young＇s mod- ulus, and Vickers hardness of Zr2A1C are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young＇s modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.
基金supported by the Strategic Priority Research Program (B) of Chinese Academy of Sciences (XDB 18010401)Light of the West Foundation of Chinese Academy of Sciences (Y5CR025000)
文摘In this study, the thermal expansion and heat capacity of San Carlos olivine under high temperature and high pressure are reported. Combining accurate sound velocity data under different P–T conditions with density and heat capacity data at ambient pressure, the density,adiabatic bulk modulus, shear modulus, and most importantly, thermal expansion and heat capacity, of San Carlos are extracted to 14 GPa by a numerical procedure using classic thermodynamic relationships. These data are in agreement with published findings. To estimate the temperature gradient in the upper mantle, we also report the fitting equations of thermal expansion and heat capacity of San Carlos olivine as a function of both temperature and pressure to the P–T condition of the 410 km discontinuity,which provide the thermodynamic properties with increasing depth in the Earth's interior.
基金supported by the National Natural Science Foundation of China (Grant Nos. 41590621 & 41473058)the Fundamental Research Funds for the Central Universities of China (Grant No. WK2080000097)
文摘Recent studies have shown that major nominally anhydrous minerals in the Earth's mantle, such as olivine, pyroxene and garnet, can incorporate considerable amounts of water as structurally bound hydroxyl. Even a small amount of water is present in mantle minerals, it can strongly affect a number of physical properties, including density, sound velocity, melting temperature, and electrical conductivities. The presence of water can also influence the dynamic behavior, lead to lateral velocity heterogeneities, and affect the material circulation of the Earth's deep interior. In particular, seismic studies have reported the existence of low-velocity zones in various locations of the Earth's upper mantle and transition zone, which has been expected to be associated with the presence of water in the region. In the past two decades, the effect of water on the elasticity and sound velocities of minerals at relevant pressure-temperature(P-T) conditions of the Earth's mantle attracted extensive interests. Combining the high P-T experimental and theoretical mineralogical results with seismic observations provides crucial constraints on the distribution of water in the Earth's mantle. In this study, we summarize recent experimental and theoretical mineral physics results on how water affects the elasticity and sound velocity of nominally anhydrous minerals in the Earth's mantle, which aims to provide new insights into the effect of hydration on the density and velocity profile of the Earth's mantle, which are of particular importance in understanding of water distribution in the region.
