Molecular dynamics study of the crystal structure and phase relation of the GeO2 polymorphs     

Taku Tsuchiya  Takamitsu Yamanaka  Masanori Matsui 《Physics and Chemistry of Minerals》1998,25(2):94-100

A two-body interatomic potential model for GeO₂ polymorphs has been determined to simulate the structure change of them by semi-empirical procedure, total lattice energy minimization of GeO₂ polymorphs. Based on this potential, two polymorphs of GeO₂; α-quartz-type and rutile-type, have been reproduced using the molecular dynamics (MD) simulation techniques. Crystal structures, bulk moduli, volume thermal expansion coefficients and enthalpies of these polymorphs of GeO₂ were simulated. In spite of the simple form of the potential, these simulated structural values, bulk moduli and thermal expansivities are in excellent agreement with the reliable experimental data in respect to both polymorphs. Using this potential, MD simulation was further used to study the structural changes of GeO₂ under high pressure. We have investigated the pressure-induced amorphization. As reported in previous experimental studies, quartz-type GeO₂ undergoes pressure-induced crystalline-to-amorphous transformation at room temperature, the same as other quartz compounds; SiO₂, AlPO₄. Under hydrostatic compression, in this study, α-quartz-type GeO₂ transformed to a denser amorphous state at 7.4 GPa with change of the packing of oxygen ions and increase of germanium coordination. At higher pressure still, rutile-type GeO₂ transformed to a new phase of CaCl₂-type structure as a post-rutile candidate. Received: 29 July 1996 / Revised, accepted: 30 April 1997  相似文献   

Computational model of the structural and elastic properties of the ilmenite and perovskite phases of MgSiO3     

Masanori Matsui  Masaki Akaogi  Takeo Matsumoto 《Physics and Chemistry of Minerals》1987,14(2):101-106

The structural and elastic properties of the ilmenite and perovskite phases of MgSiO₃ are investigated with a computational model based on energy minimization. The potential energies of these two crystals are approximated by the sum of Coulomb, van der Waals, and repulsion terms between atoms. Required energy parameters are derived by fitting the parameters to the observed crystal structures of these two phases as well as to the measured elastic constants of the ilmenite phase. The resulting potential model is applied to predicting the elastic constants of the perovskite phase. The calculated bulk modulus of the perovskite phase compares favorably with the data obtained from volume-compression experiments as well as the values estimated from empirical elasticity systematics of perovskite type compounds. The predicted shear modulus of the perovskite phase is also in reasonable agreement with the values proposed from similar empirical elasticity systematics. Subsequently, the model is used to simulate the high pressure behaviors of the crystal structures and elastic constants of these two phases.  相似文献   

Thermal expansion of single-crystal forsterite to 1023 K by Fizeau interferometry     

Teruyuki Matsui  Murli H. Manghnani 《Physics and Chemistry of Minerals》1985,12(4):201-210

Using a Fizeau interferometry technique, we have measured the coefficients of linear thermal expansion of single-crystal forsterite (Mg₂SiO₄) along three axial directions to 1023 K during heating and cooling cycles. Overall, the present data are consistent in magnitude (within 1 to 2%) with those previously reported but have less scatter. We used the Grüneisen statistical mechanical approach in analzying the data. The least-squares method was applied to evaluate thermal parameters (?, Q ₀, k and a) in two cases. The expansion coefficients in wider temperature ranges were extrapolated by using the parameters of solution 2 (i.e., solution by fixing ? and k). In contrast to earlier findings, our results show that for forsterite the Grüneisen parameter decreases with temperature, implying that it does not behave too differently from fayalite (Fe₂SiO₄) and periclase (MgO).  相似文献   

Computational modeling of the structure and elastic constants of the olivine and spinel forms of Mg2SiO4     

Masanori Matsui  William R. Busing 《Physics and Chemistry of Minerals》1984,11(2):55-59

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Buoyancy-driven propagation of an isolated fluid-filled crack in rock: implication for fluid transport in metamorphism   总被引：1，自引：0，他引：1  

Yoshito Nakashima 《Contributions to Mineralogy and Petrology》1993,114(3):289-295

A new model for upward transport of buoyant fluid released during metamorphism is proposed. The model is fluid transport by buoyancy-driven propagation of isolated fluid-filled cracks. The mechanical behavior of a two-dimensional, isolated, vertical, and fluid-filled crack in impermeable rock is investigated using linear fractire mechanics and fluid dynamics. The results show that steady-state crack propagation which causes long-distance transport of the fluid occurs when the vertical cross-sectional area of the crack exceeds a critical value. Propagation velocity and average thickness of the crack under the steady-state propagation regime are expressed explicitly by the following seven parameters: vertical crack length; rigidity, Poisson's ratio, and fracture toughness of the rock; fluid viscosity; density difference between the rock and the fluid; gravitational acceleration. An isolated H₂O-filled crack of vertical length 100 m, for example, propagates upwards in the crust at 0.3 m/s with the average thickness 0.2 mm when the following likely values are assumed: 0.1 mPa s for the H₂O viscosity; 3 MPa m^1/2 for the fracture toughness of the crustal rock. The application of the obtained results to the transport of H₂O released during metamorphism suggests that the number density of isolated cracks propagating in the crust is very low. Since the propagation velocity is high, our model is suitable particularly for fluid transport through hot quartz-rich rock where fluid-filled cracks have geologically short lifetimes.  相似文献   

High-temperature Raman spectroscopy and quasi-harmonic lattice dynamic simulation of diopside     

Varghese Swamy  Leonid S. Dubrovinsky  Masanori Matsui 《Physics and Chemistry of Minerals》1997,24(6):440-446

We investigated the lattice vibrational properties and lattice dynamical behaviour of diopside by combining laser micro-Raman spectroscopic measurements with quasi-harmonic lattice dynamic simulation using a transferable interatomic potential. We obtained polarized Raman spectra from a Fe-poor natural diopside and the temperature dependencies of the Raman modes to 1125?K from high-temperature Raman spectra of a Fe-poor and a Fe-rich natural diopside. The various modes display different temperature dependencies: from ?0.021?cm^?1/K to ?0.004?cm^?1/K. The temperature shift of low frequency modes is generally higher. A comparison of experimentally determined frequencies and symmetries of vibrational modes of the optical type (Raman and infrared) obtained in this and earlier studies with those calculated by us suggests that a consistent characterization of the vibrational properties was achieved. The good agreement between the experimental and simulated data on the temperature-dpendencies of the Raman modes (within 5%), crystal structure (2%), bulk modulus (5%), volume thermal expansivity (6%), and constant volume heat capacity (0.2%) testifies to the applicability of the transferable interatomic potential and the lattice dynamic model to predicting the vibrational, physical, and thermodynamic properties. The simulated properties from the lattice dynamic calculations are very similar to those obtained by molecular dynamic calculations with the same potential model.  相似文献   

Degradation of algal lipids by deep-sea benthic foraminifera: An in situ tracer experiment     

Hidetaka Nomaki  Naohiko Ohkouchi  Petra Heinz  Hisami Suga  Yoshito Chikaraishi  Nanako O. Ogawa  Kouhei Matsumoto  Hiroshi Kitazato 《Deep Sea Research Part I: Oceanographic Research Papers》2009,56(9):1488-1503

We conducted an in situ feeding experiment using ¹³C-labeled unicellular algae in Sagami Bay, Japan (water depth, 1450 m), in order to understand the fate of lipid compounds in phytodetritus at the deep-sea floor. We examined the incorporation of excess ¹³C into lipid compounds extracted from bulk sediments and benthic foraminiferal cells. ¹³C-enriched fatty acids derived from ¹³C-labeled algae were exponentially degraded during 6 days of incubation in the sediment. Subsequent enrichments in ¹³C in sedimentary n-C_15, anteiso-C₁₇, and C₁₇ fatty acids indicated the microbial degradation of algal material and production of bacterial biomass in the sediment. We observed the incorporation of ¹³C-labeled algal phytol and fatty acids into foraminiferal cells. The compositions of ¹³C-labeled algal lipids in foraminiferal cells were different from those in the bulk sediments, indicating that foraminiferal feeding and digestion influenced the lipid distribution in the sediments. Furthermore, some sterols in Globobulimina affinis (e.g., 24-ethylcholesta-5,22-dien-3β-ol, 24-ethylcholest-5-en-3β-ol, and 23,24-dimethylcholesta-5,22E-dien-3β-ol) were newly produced via the modification of dietary algal sterols within 4–6 days. In addition to the effects of bacteria, feeding by benthic foraminifera can result in a significant reorganization of the composition of organic matter and influence benthic food webs and carbon cycling at the deep-sea floor.  相似文献   

Evolution and effect of the stress concentration and rock failure in the deep multi-seam coal mining   总被引：1，自引：0，他引：1  

Mingwei Zhang  Hideki Shimada  Takashi Sasaoka  Kikuo Matsui  Linming Dou 《Environmental Earth Sciences》2014,72(3):629-643

Supports crushing accident occasionally occurs in the protected seam exploitation of deep multi-seam coal mining structure and results in adverse effect to the production. To prevent its recurrence in a newly developed working field, a 3D numerical extraction model was built based on the geologic and mining conditions of Jining coal mine to evolve the changes, state and characteristics of the reconstructed vertical and lateral stress in rock interlayer after protective seam exploitation. Stress release and increase zones of this mining structure were separated. Mining-induced localized stress concentration and the interlayer rock failure behavior were explored. The action of concentrated stress on the hydraulic supports in protected seam was discussed upon the major stress redistribution. Using the infinitesimal strain method, a mechanical model was created to further explore, from the vertical and lateral directions, the cause and mechanism of localized stress concentration and rock failure behavior in rock interlayer. The field investigation was finally performed to verify the numerical and mechanical results, and the essential control measures were proposed to prevent this accident. Key findings of this study bring some new insights into the deep multi-seam coal extraction and help to promote a more reliable underground mining.  相似文献   

Analysis of dust events in 2008 and 2009 using the lidar network, surface observations and the CFORS model     

Nobuo Sugimoto  Yukari Hara  Atsushi Shimizu  Tomoaki Nishizawa  Ichiro Matsui  Masataka Nishikawa 《Asia-Pacific Journal of Atmospheric Sciences》2013,49(1):27-39

The Asian dust events in 2008 (May 24–June 4 in 2008) and in 2009 (March 12–25, October 13–26, and December 15–28 in 2009) were analyzed with the lidar network observations, surface observations in China, Korea, Japan, and Mongolia, and with the chemical transport model CFORS. Transport of Asian dust and mixing of dust with air pollution aerosols were studied. The event of May 24 to June 4 in 2008 was a significant event unusually late in the spring dust season. The dust event of March 12–25, 2009 was an interesting example of elevated dust layer, and transport of dust from the elevated dust layer to the ground by the boundary layer activity was observed with the lidars and surface observations in Japan. The concentration of air pollution aerosols was relatively high during the dust event, and the results suggest that vertical structure as well as transport path is important for the mixing of dust and air pollution aerosols. The dust events in October and December 2009 were examples of dust events in autumn and winter. The online mode CFORS reproduced the observation data generally well, except for the event of May 24 to June 4 in 2008. The results of the fourdimensional variational assimilation of the lidar network data reproduced the dust concentration in Korea and Japan reasonably in that event.  相似文献   

Experimental and Numerical Investigations of Ground Deformation Using Chemical Grouting for Pipeline Foundation     

Hideki Shimada  Yanlong Chen  Koichi Araki  Takashi Sasaoka  Kikuo Matsui 《Geotechnical and Geological Engineering》2012,30(2):289-297

Based on experimental and numerical investigations, the present paper focuses on under ground scope (UGS) chemical grouting method that can actually improve the pipeline surrounding foundation to solve pipeline saggy damage. According to the experimental results, a solution-type injection material could make lager soil deformation, using less total slurry amount than suspension-type injection material. Therefore, a suspension-type injection material with shorter gel time is more suitable for the UGS method, making it more effective to reinforce the pipeline foundation and restore pipelines. The results of some patterns of injection tests revealed relationship between the behavior of the grouting material and the deformation of the soil. It is found that the material can be injected into a foundation by fracture grouting if the permeation coefficient is lower than 1.00 × 10⁻³ mm/s. The situation was analyzed by using 2-D finite element method analysis software Phase2, and the analysis result proposes that the real data and simulation data are nearly the same in impermeable soil. Furthermore, even if the construction object is permeable soil, it can also be become impermeable soil by two phases grouting: soil improvement grouting and restoration grouting.  相似文献