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1.
We report normalized AF demagnetization curves of anhysteretic remanences (ARM's) produced by 1-, 10- and 40-Oe steady fields and of saturation isothermal remanence (IRMs) in a suite of dispersed, unannealed magnetite powders with median sizes of 2, 4, 6, 10 and 14 μm (pseudo-single-domain or PSD size range) and 100 μm (multidomain or MD size). Interpreted in the light of the domain structure test first proposed by Lowrie and Fuller [12], the relative stability trend of curves for the 2 μm sample is of single-domain (SD) type, the 1-Oe ARM being most resistant to demagnetization followed by the 10-Oe and 40-Oe ARM's and IRMs. For the 100-μm sample, the trend is exactly reversed and is of MD-type. In the 4–14 μm samples, hitherto undescribed transitional trends between SD-type and MD-type occur. At 6 μm, 1-Oe, 10-Oe and 40-Oe ARM's preserve an SD-type trend but for all AF's > 75 Oe, IRMs is more resistant than any of these remanences. At 10 μm, this trend is unmistakable, and only at 14 μm do the 1-Oe, 10-Oe and 40-Oe ARM curves merge. We conclude (1) that the Lowrie-Fuller test distinguishes between small MD grains enhanced by PSD remanence and large MD grains lacking PSD remanence, rather than between SD and MD structures per se, and (2) that in the PSD transition region from 6 to 14 μm in magnetite, IRMs changes over to MD-type relative stability around 6 μm, whereas 10-Oe and 40-Oe ARM's achieve an MD-type trend around 14 μm, in accord with the predicted field dependence of the PSD threshold size.Our theoretical interpretation assumes that the intrinsic (internal field) coercive force spectra of weak-field and strong-field remanences are identical but that the observed (external field) spectrum is shifted to lower fields as a result of the internal demagnetizing field — NJr of the remanence Jr. The effect is slight for weak-field Jr's but substantial for IRMs. Since all coercivities, high as well as low, are shifted, the result of the Lowrie-Fuller test is determined simply by the shape of the intrinsic coercivity spectrum or the corresponding AF demagnetization curve. Depending on the model of self-demagnetization used, either subexponential or sublinear AF decay curves of weak-field remanence will automatically lead to an MD-type trend, whereas by either model the decay curves that characterize SD and PSD remanences (decaying slowly initially and then more rapidly) will always produce and SD-type trend.  相似文献   

2.
A theoretical model of grain size variation of domain transitions in titanomagnetite (x = 0.6) as a function of oxidation (z) is presented. The superparamagnetic (SP) to single-domain (SD) transition ds, the SD to two-domain (TD) transition d0, the TD to three-domain (3D) transition and the pseudo-single domain (PSD) to multi-domain (MD) transition are calculated as a function of z. It is shown that all the transition grain sizes increase with z, except for the PSD-MD transition for z > 0.6. The calculations predict that ds increases from 0.044 to 0.197 μm, d0 increases from 0.54 to 13 μm, the TD-3D transition increases from 1.6 to 49 μm as z varies from 0 to 0.8. The PSD-MD transition increases from 42 μm at z = 0 to 150 μm at z = 0.6, whereas between z = 0.6 to z = 0.8, the PSD-MD transition decreases to 49 μm. Qualitatively, the model explains some of the trends in magnetic properties of submarine basalts with low-temperature oxidation. Quantitatively, the model does give reasonable estimates of the PSD-MD boundary and d0, which are close to the experimental values for x = 0.6 and z = 0. Furthermore, the model predicts that psarks or two-domain grains could be the major contributors to the remanence of oxidized submarine pillow basalts.  相似文献   

3.
AF (alternating field) demagnetization, ARM (anhysteretic remanent magnetization) and strong-field hysteresis properties of a large collection of mostly continental igneous rocks are reported here. The collection included rocks whose magnetic carriers were believed from previous work to be of one of three types: MD (multidomain); SD/PSD (single-domain/pseudo-single-domain); or a bimodal mixture of MD grains (e.g., discrete opaques) and SD/PSD material (e.g., silicate inclusions). Two series of subaerial basalts with a full range of deuteric oxidation classes included examples of all three classes of behaviour. SD/PSD rocks have relatively hard inflected AF decay curves (decay rate initially increasing, then decreasing), MD rocks have soft, exponential-like decay curves, and bimodal rocks have a combination of these characteristics. Relative hardnesses of normalized decay curves of remanences acquired in weak, intermediate and strong fields (the Lowrie-Fuller test) are also distinctively different for the three classes, and the results support the theory developed in an accompanying paper [1] that Lowrie-Fuller characteristics are an expression of the shapes of decay curves. The Lowrie-Fuller test, although its result can be expressed as a numerical parameter, is not capable of fine-scale classification of domain structure or grain size. The shape of the ARM induction curve does have a quasi-continuous variation with grain size, however. The parameter χar/Jrs (initial anhysteretic susceptibility normalized to saturation remanence), which is easily measured with standard paleomagnetic instrumentation, is potentially useful for magnetic granulometry, although χar itself was not diagnostic of grain size.  相似文献   

4.
Sized fractions of x = 0.6, 0.4, 0.2 and 0.0 titanomagnetites were studied with a vibration magnetometer. In the course particles (d > 150 μm), no compositional dependence of hysteresis parameters was found. HC was less than 50 Oe, HR/HC > 4 and JR/JS < 10?2, reflecting multi-domain behaviour. In contrast, fine particles (d ? 0.1 μm) revealed systematic grain-size dependence of parameters with coercive force as high as 2,000 Oe in x = 0.6 titanomagnetite. Grain-size dependence studies revealed broad transition sizes for the onset of true multi-domain behaviour depending upon which factor is chosen. In magnetite it varies from 10 to 20 μm. The experimental critical size for single-domain behaviour for magnetite is about 0.1 μm and for x = 0.6 titanomagnetite 1–2 μm.  相似文献   

5.
Iron ore and host rocks have been sampled (90 oriented samples from 19 sites) from the Las Truchas mine, western Mexico. A broad range of magnetic parameters have been studied to characterize the samples: saturation magnetization, Curie temperature, density, susceptibility, remanence intensity, Koenigsberger ratio, and hysteresis parameters. Magnetic properties are controlled by variations in titanomagnetite content, deuteric oxidation, and hydrothermal alteration. Las Truchas deposit formed by contact metasomatism in a Mesozoic volcano-sedimentary sequence intruded by a batholith, and titanomagnetites underwent intermediate degrees of deuteric oxidation. Post-mineralization hydrothermal alteration, evidenced by pyrite, epidote, sericite, and kaolin, seems to be the major event that affected the minerals and magnetic properties. Magnetite grain sizes in iron ores range from 5 to >200 μm, which suggest dominance of multidomain (MD) states. Curie temperatures are 580±5°C, characteristic of magnetite. Hysteresis parameters indicate that most samples have MD magnetite, some samples pseudo-single domain (PSD), and just a few single domain (SD) particles. AF demagnetization and IRM acquisition indicate that NRM and laboratory remanences are carried by MD magnetite in iron ores and PSD–SD magnetite in host rocks. The Koenigsberger ratio falls in a narrow range between 0.1 and 10, indicating the significance of MD and PSD magnetites.  相似文献   

6.
Hysteresis parameters Hcr, Hc, Jrs, Js, and their ratios Hcr/Hc, Jrs/Js have been measured for a large number of accurately prepared grain size fractions of magnetite in the range between 5 and 150 μm. For several grain size fractions three different concentrations of magnetite are used: 100, 0.1, and 0.002 vol.%. Most of the measurements were repeated after annealing the specimens to 600°C. For some specimens in the pseudo-single (PSD) and multidomain (MD) range Hc and Hcr have been measured as functions of temperature. Plots of the results from Hc, Hcr/Hc and Jrs/Js versus the grain size reveal curves with a convex and a concave part. Concentration and annealing affects the values of the hysteresis parameters, especially for grains coarser than 25 μm but the shape of the curves remains the same. The inflection point from convex to concave for all curves occurs at 25 μm and it appears to be independent of concentration and annealing. It is therefore proposed to define the transition from PSD to MD as the inflection point of these curves.  相似文献   

7.
The paper is devoted to studying the mineral composition and magnetic properties, mainly at the cryogenic temperatures, of the Middle–Late Devonian basalts from North Timan. The magnetic minerals in these basalts are dominated by intermediate-composition titanomagnetites (TM25–TM30) which demonstrate unusual magnetic properties in a wide temperature range. At room temperature, a low coercive force coexists with relatively high Mrs/Ms ratios. At cryogenic temperatures, the dependences of magnetic susceptibility on the temperature and frequency of the applied field are characteristic of this titanomagnetite composition, whereas the remanent saturation magnetization acquired at 2 K is destroyed at significantly lower temperatures compared to the synthetic analogs. The obtained results again highlight the necessity of studying the low-temperature properties of titanomagnetite samples with a controlled composition and grain size.  相似文献   

8.
The existence of domain structure has been questioned for titanomagnetites of typical oceanic basalt composition owing to the unusual temperature dependence of their susceptibility, resembling that of spin glasses. In order to make a direct test of domain structure, a series of stoichiometric titanomagnetites between magnetite (TM0) and 75% ulvöspinel content (TM75) as well as a titanomagnetite of typical oceanic basalt composition have been synthesised using the double-sintering technique at 1300°C, in controlled atmospheres. The purity, stoichiometry and homogeneity of these materials were tested by optical, X-ray and microprobe studies as well as by magnetic measurements.Domain structures were observed using the Bitter-pattern technique after ionic polishing to produce stress-free surface of the bulk material. The optimum time required for ionic polishing was found to increase with the ulvöspinel content and to be correlated with the magnetostrictive constant θ. Magnetite showed a domain configuration which is also typical for nickel (mostly lamella-shaped domains, pine-tree-shaped closure domains, high domain wall mobility in small external fields, straight domain walls). The tendency to form lamella-shaped domains is present up to TM75 (which has a Curie temperature of only 40°C), but with an increasing tendency to form curved domain walls and to have fewer and also differently shaped closure domains. This is demonstrated in a series of photographs. The results constitute unequivocal evidence for the existence of a domain structure in the classical sense in a broad range of stoichiometric pure and doped (Al, Mg, Mn, V) titanomagnetites.  相似文献   

9.
A new rapid method for identifying relative grain size variations in magnetic involves the parameter anhysteretic susceptibility (χARM, i.e. specific ARM obtained in a 1 Oe steady field), which is particularly sensitive to the single domain (SD) and small pseudo-single domain (PSD) grains of the finer magnetite fraction. A second parameter, low-field susceptibility (χ), is relatively more sensitive to the coarser magnetite fraction (larger PSD and smaller multidomain (MD) grains). We can then obtain a measure of the ratio of coarse- to fine-grain magnetite for large numbers of samples by plotting χARversusχ. A simple idealized model based on sized magnetite samples is proposed to explain the use of the χARMversusχ plot for detecting relative grain-size changes in the magnetic content of natural materials. The sediments of three lakes that contain magnetite or a similar magnetic carrier and have a wide range of values of χARM and χ are used to test the model.The model is used to interpret the magnetic variations observed, and the interpretations are supported by high-field hysteresis measurements of the same sediments. The combination of the high-field hysteresis method of Day et al. [1] and the χARM vs. χ method is a powerful technique allowing the rapid identification of both the relative grain size and domain state for large numbers of samples containing magnetite. The χARMvs.χ method should be used as an intial means of identifying distinct groups of samples.The high-field hysteresis method should then be applied to a few representative samples from each group to confirm the initial interpretation.  相似文献   

10.
A suite of synthetic titanomagnetites were prepared with compositions Fe2.6?δTi0.4AlδO4 and Fe2.4?δTi0.6AlδO4 (δ = 0, 0.1, 0.2 in both cases). Ball-milling of the synthesized samples produced material in the magnetic monodomain state as indicated by hysteresis loops and the Lowrie-Fuller test. The coercive force of the specimens depends on the Al concentration and lies in the range 1–2 kOe. The TRM induced in the samples is correspondingly “hard”. The low-field (0–1 Oe) TRM acquisition curve is linear. The higher field TRM-H curve is not in agreement with either monodomain or two-domain theoretical models.  相似文献   

11.
Notes on the variation of magnetization within basalt lava flows and dikes   总被引：2，自引：0，他引：2  
Summary The magnetic properties of basaltic rocks are dominated by the contained primary Fe–Ti oxides. At solidus temperature (1000°C) the composition of these primary oxides is restricted to titanomagnetite (Fe3-xTixO4) and hemoilmenites (Fe2-yTiyO3). The examination of 269 chemical analyses of the primary Fe–Ti oxides in basalts (in sensu lato) gives an average ofx=0.61 (T c=168°C) for the titanomagnetites andy=0.89 (T c=–121°C) for the hemoilmenites. If distinction is made between tholeiites, alkali basalts and andesites, a clear difference for thex-values is observed: the average for tholeiitesx=0.64 (T c=144°C), for alkali basaltsx=0.52 (T c=253°C), for andesitesx=0.38 (T c=341°C).Environment of crystallization and cooling rate are major interrelated factors influencing subsequent changes in the mineralogy of the primary Fe–Ti oxides and resulting magnetic properties. This has been tested by studying the variation of magnetization and some of its parameters in three different basalt rock units: a dike, 180 cm, and two lava flows, 3 m and 33 m thick, respectively. Grain size and oxidation state of the titanomagnetites control the variation of magnetization in these basalt units.  相似文献   

12.
Various rock magnetic techniques were applied to characterize magnetically the samples of a soil profile taken from west-central Minnesota. There is a marked change in magnetic properties as a function of depth in the core. X-ray analysis and Curie temperature measurements carried out on the magnetic fractions indicate that magnetite is the dominant iron oxide in both the top soil and the subsoil. The intensity of anhysteretic remanent magnetization (ARM) decreases sharply as the depth increases. In contrast, the stability of ARM was found to be higher for the subsoil. The surface soil sample was capable of acquiring a significant amount of viscous remanent magnetization (VRM). The VRM acquisition coefficient (Sa) of the subsoil (Sa= 3.18 × 10?6emu g?1, 3.18 × 10?6A m2 kg?1) was about ten times weaker than that of the top soil sample (Sa = 3.868 × 10?7emu g?1, 3.868 × 10?7A m2 kg?1). The magnetic domain state indicator, the ratio of coercivity of remanence to coercive force, Hcr/Hc, was 1.5 and 3.85 for the top soil and subsoil, respectively. It appears that the observed variations in magnetic properties down the present soil core is due only to a difference in grain size. We conclude that the magnetic grains in surface soil samples were more single-domain (SD) like whereas the magnetite grains in the subsoil samples were more likely in pseudo-single-domain (PSD) or small multidomain (MD) range. The observed lower stability for the surface soil samples is attributed to the presence of superparamagnetic grains whose presence was confirmed by transmission electron micrographs.  相似文献   

13.
Molecular dynamics (MD) modeling of the 10-Å phase, Mg3Si4O10(OH)2·xH2O, with x=2/3, 1.0 and 2.0 shows complex structural changes with pressure, temperature and water content and provides new insight into the structures and stabilization of these phases under subduction zone conditions. The structure(s) of this phase and its role as a reservoir of water in the mantle have been controversial, and these calculations provide specific predictions that can be tested by in situ diffraction studies. At ambient conditions, the computed structures of talc (x=0) and the 10-Å phases with x=2/3 and 1.0 are stable over the 350-ps period of the MD simulations. Under these conditions, the 10-Å phases show phlogopite-like layer stacking in good agreement with previously published structures based on powder X-ray diffraction data for samples quenched from high-pressure and high-temperature experiments. The calculations show that the 10-Å phase with x=2.0 is unstable at ambient conditions. The computed structures at P=5.5 GPa and T=750 K, well within the known stability field of the 10-Å phase, change significantly with water content, reflecting changing H-bonding configurations. For x=2/3, the layer stacking is talc-like, and for x=1.0, it is phlogopite-like. The calculations show that transformation between these two stackings occurs readily, and that the talc-like stacking for the x=2/3 composition is unlikely to be quenchable to ambient conditions. For x=2.0, the layer stacking at P=5.5 GPa and T=750 K is different than any previously proposed structure for a 10-Å phase. In this structure, the neighboring basal oxygens of adjacent magnesium silicate layers are displaced by b/3 (about 3 Å) resulting in the Si atoms of one siloxane sheet being located above the center of the six-member ring across the interlayer. The water molecules are located 1.2 Å above the center of all six-member rings and accept H-bonds from the OH groups located below the rings. The b/3-displaced structure does not readily transform to either the talc-like or phlogopite-like structure, because neither of these stackings can accommodate two water molecules per formula unit. There is likely to be a compositional discontinuity and phase transition between the b/3-displaced phase and the phase with phlogopite-like stacking. The simulations reported here are the first to use the recently developed CLAYFF force field to calculate mineral structures at elevated pressures and temperatures.  相似文献   

14.
Atmospheres of different oxidation potentials were used to equilibriate samples at 1300°C starting with a stoichiometric composition xFe2TiO4·(1 ? x) Fe3O4 where x = 0.3 and 0.6. Samples were selected which appeared homogeneous in polished section and gave only spinel-type X-ray reflections. All specimens were found to have small amounts of included material of higher Curie point than the bulk material. Specimens were made by dispersing grains of known size in a non-magnetic matrix and the hysteresis properties were measured for these speciméns.  相似文献   

15.
Titanomagnetites of basalts and diorites from an off-axis volcanic episode in the Pacific Ocean (Leg 61, DSDP) were studied for their ulvospinel composition and for changes in the iron-titanium ratio with progressive low-temperature oxidation. Thermomagnetic analysis and microscopy indicate that these Fe/Ti spinels show relatively little low-temperature oxidation, despite their Cretaceous age. Microprobe investigation shows that the Fe/Ti spinels have a wide range of ulvospinel content directly reflecting the range of parent rock chemistries. This is an important demonstration that ulvospinel contents are not constant but vary within a restricted range of compositions, namely at least x =0.5 to x=0.75 (Fe2?xTixO4). Recognition of this fact is important in attempting to elucidate changes in cation ratio as a result of progressive low-temperature oxidation.Examination of samples of different oxidation states for cation ratio changes as a result of low-temperature oxidation revealed lower titanium in the more oxidized samples and Ti enrichment in the less oxidized ones. This is probably a reflection of changing x values with progressive crystallization of individual sills, and thus unrelated to cation ratio changes with oxidation.In more than 100 grains analyzed, no evidence was found for a more oxidized shell on the exteriors of grains, suggesting that the oxidation process did not proceed uniformly with respect to grain geometry.  相似文献   

16.
The correlation discovered by Hide and Malin between the variable parts of the Earth's gravitational field and magnetic field (suitably displaced in longitude) was tentatively and qualitatively explained by them in terms of the influence on both fields of irregularities (or “surface bumps”) at the core-mantle interface. In this paper, a quantitative analysis of this phenomenon is developed, through study of an idealised problem in which conducting fluid occupying the region z < η(x) flows over the surface z = η(x) in the presence of a magnetic field (B0,0,0), the whole system rotating with angular velocity (0,0,Ω). It is assumed that |η′(x)| « 1 so that perturbation methods are applicable. Determination of the magnetic potential in the “mantle” region z < η(x) requires solution of the full hydromagnetic problem in the fluid. It is shown that three wave modes are excited, two of which (for values of the parameters of the problem of geophysical interest) have a boundary layer character. Phase interactions between these modes lead to a shift and a distortion of the magnetic pattern relative to the gravitational pattern. The correlation between the gravitational potential and the magnetic potential (shifted by a distance x0) is determined on the plane z = d (d a? |η|) as a function of x0/d and the curves obtained are qualitatively similar to that based on the observed data; the maximum correlation obtained varies between 0.67 and 1, depending on values of the parameters of the problem, and is about 0.72 for reasonable estimates of these parameters in the geophysical context.  相似文献   

17.
Summary An integrated pilot paleomagnetic and sedimentological study has been conducted in the Neogene-Quaternary infilling materials of the Bajo Segura Basin (Eastern Betics, SE Spain). The studied sediments belong to the youngest (late Pliocene-Quaternary) lithostratigraphic unit of the basin (P-Q unit). The statistical analysis of tectonic striations and stylolitic dissolutions on the conglomerate limestone clasts indicates a NNW-SSE maximum compression direction. This is in accordance with the principal susceptibility axes, determined from the anisotropy of magnetic susceptibility measurements (AMS) of the interbedded siltstones where the Kmax axis group in a subhorizontal N 080° E direction.A total of 45 core samples have been collected from 16 stratigraphic siltstone levels encompassing the described section at Crevillente with the aim to establish a magnetochronology. Upwards in the section the NRM intensity and bulk susceptibility vary from 10–2 to 10–3 A/m and from 1550 to 100 × 10–6 SI, respectively. The mean characteristic remanent magnetization (ChRM) after bedding correction (Dec/Inc = 10°/60°, 95 = 8.7°, k = 15.9) is deviated slightly towards the E from the reference N direction, and could reflect a deflection related to the observed magnetic fabric although no clear correlation exists with AMS parameters. The derived magnetostratigraphy reveals only one reversal boundary within the upper third of the section, delimiting an upper reversal magnetozone which has been tentatively correlated with the Olduwai subchron close to the Plio-Pleistocene boundary.Pilot and preliminary rock-magnetic experiments and standard X-ray difraction (XRD) analysis have been performed on typical samples in order to establish the carriers of magnetization and characterize the sedimentological and magnetic-acquisition processes in these sediments. Magnetic carriers seem to be dominated by magnetite with a relative grain size within the PSD state (pseudo single-domain) threshold, but closer to the MD (multi domain) threshold, which favours the detrital origin for the magnetite.  相似文献   

18.
The oxide mineralogy and magnetic properties were examined in a suite of fifteen olivine-normative diabase dike samples from western South Carolina in an attempt to elucidate their magnetic petrology. Titanomagnetite (1–2 vol.%) is the dominant Fe-Ti oxide mineral. Ilmenite and secondary magnetite are generally present in very minor amounts. Chromite constitutes up to 0.5 vol.%; its abundance and composition correlate with bulk rock Cr. Various types of fine-scale microstructure are evident in titanomagnetite crystals. The most important are patterned anisotropism and the development of trellis-type ilmenite lamellae. Microprobe analyses indicate: (1) titanomagnetite compositions, x, are mostly between 0.4 and 0.55, and (2) low analytical totals are characteristic of most titanomagnetites. Curie temperatures of the diabases are 500–540°C, which are several hundred degrees higher than predicted from the observed titanomagnetite x's (150–300°C). We attribute these higher Curie temperatures to oxidation of the titanomagnetites, which has produced “titanomaghemites” having visible microstructure and yielding low analyses (because they are cation deficient). Natural remanence magnetization and REM (ratio of natural remanence to saturation remanence) vary between 4 and 100 × 10−4 A m2 kg−1 and 0.0019 and 0.032, respectively. These properties inversely correlate with Cr content and demonstrably contrast Cr-rich and Cr-poor samples. Initial susceptibility, saturation magnetization and coercivity values show a two- to three-fold range. Variations in initial susceptibility and coercivities appear to be largely related to the type and extent of oxidation-induced microstructure in the titanomagnetites.  相似文献   

19.
The content of K, Th and U in the continental crust is estimated based on the assumption that the concentration of these elements decreases with depth asAx = A0e?x/D [11], withAx andA0 the heat production rates at depthx and at the surface, respectively. Taking the weighted mean heat production rate of the intrusive rocks of the upper crust asA0 = 2.33 μWm?3, that of the granulites representing the lower crust asAx = 0.72 μWm?3, and the mean scale heightD= 9.5km [1] the average vertical distancex = b between these intrusives and granulites is 11.2 km. Withb known and the average concentrations of K, Th and U in granulites and intrusive rocks of the upper crust the scale heights of the vertical distribution of these elements areDK = 71km,DTh = 9.5km,DU = 5.8km. The knowledge of these parameters permits to calculate the average concentrations of these elements in a 33.3 km thick crust:K= 2.19%,Th= 4.43ppm,U= 0.66ppm; Th/U = 6.7 and K/U = 3.3 × 104. The resulting heat flow is 23.0 mW m?2 which is practically identical with the value deduced from heat flow measurements. Assuming that the Th/U ratio of the entire crust—including the sediments—is 3.9, the high ratio of 6.7 in the crystalline crust indicates that about 7.2 × 1012 t U were extracted from it. All rocks with Th/U ratios <3.9 are possible sinks of this U. About half that amount is deposited in sedimentary rocks, mainly in black shales. The second important sink are the volcanic rocks of the continental margins.  相似文献   

20.
We present ab initio calculations of the zero-temperature iron high- to low-spin crossover in (Mg1 ? xFex)SiO3 perovskite at pressures relevant to Earth's lower mantle. Equations of state are fit for a range of compositions and used to predict the Fe spin transition pressure and associated changes in volume and bulk modulus. We predict a dramatic decrease in transition pressure as Fe concentration increases. This trend is contrary to that seen in ferropericlase, and suggests the energetics for spin crossover is highly dependent on the structural environment of Fe. Both Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange-correlation methods are used, and both methods reproduce the same compositional trends. However, GGA gives a significantly higher transition pressure than LDA. The spin transition is made easier by the decreasing spin-flip energy with pressure but is also driven by the change in volume from high to low spin. Volume trends show that high-spin Fe2+ is larger than Mg2+ even under pressure, but low-spin Fe2+ is smaller at ambient conditions and approximately the same size as Mg2+ under high pressure, indicating that low-spin Fe2+ is less compressible than high-spin Fe2+. We find large changes between high- and low-spin in the slope of volume with Fe concentration. Although these changes are small in absolute magnitude for small Fe content, they are still important when measured per Fe and could be relevant for calculating partitioning coefficients in the lower mantle.  相似文献   

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