Physics and Chemistry of Minerals最新文献_第2页

Fundamentals on dependence of volume on pressure and temperature 体积对压力和温度的依赖原理

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-12-27 DOI: 10.1007/s00269-024-01305-5

Zi-Kui Liu

{"title":"Fundamentals on dependence of volume on pressure and temperature","authors":"Zi-Kui Liu","doi":"10.1007/s00269-024-01305-5","DOIUrl":"10.1007/s00269-024-01305-5","url":null,"abstract":"<div>The common wisdom that volume decreases with pressure and increases with temperature is analyzed in terms of Hillert nonequilibrium thermodynamics in the present work. It is shown that the derivative of volume to pressure in a stable system is always negative, i.e., volume decreases with the increase of pressure, when all other natural variables of the system are kept constant. This originates from the stability requirement that the conjugate variables, such as volume and negative pressure, must change in the same direction in a stable system. Consequently, since volume and temperature are not conjugate variables, they do not have to change in the same direction and thus do change in opposite directions in both natural and man-made systems. It is shown that the decrease of volume with the increase of temperature, commonly referred as negative thermal expansion (NTE) in the literature, originates from the statistical competitions of configurations in the system when the volumes of metastable configurations are smaller than that of the ground-state configuration. It is demonstrated that the zentropy theory can concisely explain and accurately predict NTE based on the density functional theory without fitting parameters.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"52 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic modeling of the Mn–Si–O system Mn-Si-O体系的热力学建模

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-12-27 DOI: 10.1007/s00269-024-01302-8

D. A. de Abreu, O. Fabrichnaya

{"title":"Thermodynamic modeling of the Mn–Si–O system","authors":"D. A. de Abreu, O. Fabrichnaya","doi":"10.1007/s00269-024-01302-8","DOIUrl":"10.1007/s00269-024-01302-8","url":null,"abstract":"<div>In this study, the thermodynamic parameters of the Mn–Si–O system were re-evaluated using the CALPHAD approach. Available experimental data on phase equilibria were taken into account and thermodynamic properties such as heat capacity, standard entropy and standard enthalpy were reproduced within uncertainties. Three ternary compounds are found to be stable in the Mn–Si–O system: rhodonite (MnSiO(_3)), braunite (Mn(_7)SiO(_{12})) and tephroite (Mn(_2)SiO(_4)). Braunite was modeled by CEF, while tephroite and rhodonite were modeled as stoichiometric compounds. Two-sublattice partially ionic liquid model was used to describe the liquid phase. The braunite phase exhibits a homogeneity range and can dissolve Mn(_2)O(_3) in some extension. Phase diagrams for the MnO–SiO(_2) system in the presence of metallic Mn and the MnO(_x)–SiO(_2) system in air were calculated and showed good agreement with existing literature data. The thermodynamic parameters were evaluated to describe the experimental data over the entire compositional range of the system.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"52 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00269-024-01302-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-temperature thermodynamic properties of Y-doped barium zirconates, BaZr1–xYxO3−x/2 (x = 0.1, 0.2), with perovskite-type structure 具有钙钛矿型结构的掺y锆酸钡BaZr1-xYxO3−x/2 （x = 0.1, 0.2）的高温热力学性质

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-12-19 DOI: 10.1007/s00269-024-01304-6

Dmitry S. Tsvetkov, Dmitry A. Malyshkin, Vladimir V. Sereda, Ivan L. Ivanov, Nadezhda S. Tsvetkova, Andrey Yu. Zuev

{"title":"High-temperature thermodynamic properties of Y-doped barium zirconates, BaZr1–xYxO3−x/2 (x = 0.1, 0.2), with perovskite-type structure","authors":"Dmitry S. Tsvetkov, Dmitry A. Malyshkin, Vladimir V. Sereda, Ivan L. Ivanov, Nadezhda S. Tsvetkova, Andrey Yu. Zuev","doi":"10.1007/s00269-024-01304-6","DOIUrl":"10.1007/s00269-024-01304-6","url":null,"abstract":"<div>Perovskite-type oxides BaZr1–xYxO3−x/2 (x = 0.1, 0.2) were synthesized and their enthalpy increments were measured by means of high-temperature drop calorimetry in the temperature range of (373–1273) K in air. The data obtained were used for estimating the high-temperature thermodynamic functions (constant pressure heat capacity and entropy increments) of the zirconates BaZr1–xYxO3−x/2 (x = 0.1, 0.2). They were found to be only weakly dependent on the concentration of Y-dopant. Thermal expansion coefficient of zirconates BaZr1–xYxO3−x/2 (x = 0.1, 0.2) was successfully estimated by Grüneisen equation. Also, Neumann-Kopp rule was shown to be inapplicable for accurate estimation of heat capacities of the studied oxides. Thermodynamic analysis showed that BaZr1–xYxO3−x/2 (x = 0.1, 0.2) oxides are prone to chemical interaction with CO2 at typical working temperatures of proton-conducting solid oxide fuel cells. Some possibilities to overcome this issue have been discussed.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"52 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Temperature-dependent infrared spectroscopy of OH defects in Verneuil-grown corundum (α-Al2O3) 凡尔乃尔生长刚玉（α-Al2O3）中 OH 缺陷的温度依赖性红外光谱分析

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-11-17 DOI: 10.1007/s00269-024-01301-9

Etienne Balan, Michael C. Jollands, Maxime Guillaumet, Keevin Béneut

{"title":"Temperature-dependent infrared spectroscopy of OH defects in Verneuil-grown corundum (α-Al2O3)","authors":"Etienne Balan, Michael C. Jollands, Maxime Guillaumet, Keevin Béneut","doi":"10.1007/s00269-024-01301-9","DOIUrl":"10.1007/s00269-024-01301-9","url":null,"abstract":"<div>The temperature dependence of the infrared absorption spectra of two Verneuil-grown corundum samples is investigated in the OH stretching range. The spectra display three main bands at 3184, 3232 and 3309 cm− 1, belonging to the so-called “3309 cm− 1 series”, as well as two additional bands at 3163 and 3278 cm− 1 previously reported in some synthetic corundum samples. The anharmonic behavior of the observed bands is analyzed using the pure dephasing model of Persson and Ryberg and depends on the local geometry of the OH defects, which are all associated with Al vacancies. The unexpected increase with temperature in the absorbance of a weak band at 3209 cm− 1 supports a revised interpretation of both the 3209 and 3232 cm− 1 bands. These two bands are interpreted as resulting from the low-temperature equilibrium between two Ti-associated OH defects, enabled by the possibility of hydrogen hopping within the Al vacancy. The temperature-dependent properties of the 3278 cm− 1 band are similar to those of the other Al-vacancy related defects and a comparison with the theoretical properties of selected OH defects suggests that this band corresponds to the association of the H atom with a non-dissociated Al Frenkel pair. Finally, the properties of the band at 3163 cm− 1 are consistent with its previously proposed association with Si for Al substitution in corundum.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 4","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Interaction of platinum with antimony-bearing compounds in NaF fluids at 800 °C and 200 MPA 800 °C 和 200 MPA 下 NaF 流体中铂与含锑化合物的相互作用

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-10-28 DOI: 10.1007/s00269-024-01299-0

Alexander F. Redkin, Andrey M. Ionov, Alexey N. Nekrasov, Andrey D. Podobrazhnykh, Rais N. Mozhchil

{"title":"Interaction of platinum with antimony-bearing compounds in NaF fluids at 800 °C and 200 MPA","authors":"Alexander F. Redkin, Andrey M. Ionov, Alexey N. Nekrasov, Andrey D. Podobrazhnykh, Rais N. Mozhchil","doi":"10.1007/s00269-024-01299-0","DOIUrl":"10.1007/s00269-024-01299-0","url":null,"abstract":"<div>Studies conducted in NaF-containing hydrothermal fluids have shown that the oxide compounds Sb5+ are unstable at 800 °C, Рtotal = 200 MPa and fO2 (fH2) specified by Co–CoO and Ni–NiO buffers interact with the Pt material of the ampoule, forming antimony intermetallics with platinum on the inner surface of the ampoule. The formation of the following intermetallics was established through the analysis of data obtained from studies conducted on an electronic microscope: Pt90.3±0.8Sb9.7 (~ Pt10Sb), Pt82.8±1.3Sb17.2 (~ Pt5Sb) and Pt69.2±4.4Sb30.8. Pt10Sb compound which was obtained on the inner surface of the Pt ampoule is the limiting solid solution of antimony in platinum at 800 °C. It exhibits a cubic crystal system (Fmoverline{3}m) with a lattice constant of a = 3.943(3) Å and forms an underdeveloped surface < 111>. Pt5Sb compound, presumably hexagonal P6/mmm crystal system with unit cell parameters a = b = 4.56(4), c = 4.229(2) Å, α = β = 90°, γ = 120°, forms a thin film (≤ 10 μm) on the Pt surface and appears to be a metastable phase. The intermetallic compound of Pt69Sb31 is a rapidly cooled melt of appropriate composition.A mechanism for deep penetration of Sb into the walls of the Pt ampoule is proposed.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 4","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142524480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-pressure synthesis of rhenium carbide Re3C under megabar compression 在兆巴压缩条件下高压合成碳化铼 Re3C

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-10-26 DOI: 10.1007/s00269-024-01300-w

Yuqing Yin, Leonid Dubrovinsky, Andrey Aslandukov, Alena Aslandukova, Timofey Fedotenko, Konstantin Glazyrin, Gaston Garbarino, Igor A. Abrikosov, Natalia Dubrovinskaia

引用次数: 0

High pressure and high temperature Brillouin scattering measurements of pyrope single crystals using flexible CO2 laser heating systems 利用柔性二氧化碳激光加热系统对火烧云单晶进行高压和高温布里渊散射测量

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-10-15 DOI: 10.1007/s00269-024-01297-2

A. Kurnosov, G. Criniti, T. Boffa Ballaran, H. Marquardt, D. J. Frost

{"title":"High pressure and high temperature Brillouin scattering measurements of pyrope single crystals using flexible CO2 laser heating systems","authors":"A. Kurnosov, G. Criniti, T. Boffa Ballaran, H. Marquardt, D. J. Frost","doi":"10.1007/s00269-024-01297-2","DOIUrl":"10.1007/s00269-024-01297-2","url":null,"abstract":"<div>Single-crystal Brillouin scattering measurements are important for interpreting seismic velocities within the Earth and other planetary interiors. These measurements are rare, however, at temperatures above 1000 K, due to the fact that the transparent samples cannot be heated by common laser heating systems operating at a wavelength on the order of 1 μm. Here we present Brillouin scattering data on pyrope collected at pressures up to 23.8 GPa and temperatures between 850 and 1900 K using a novel CO2 laser heating system confined in either a flexible hollow silica waveguide or an articulated arm with mirrors mounted in each junction to direct the laser to the exit point. Pyrope has been chosen because it has been extensively studied at high pressures and moderate temperatures and therefore it is an excellent sample for bench-marking the CO2 laser heating system. The new high-temperature velocity data collected in this study allow the room pressure thermal parameters of pyrope to be constrained more tightly, resulting in values that reproduce the temperature dependence of the unit-cell volume of pyrope measured in recent studies at ambient pressure. Aggregate wave velocities of pyrope calculated along an adiabat using the thermoelastic parameters determined in this study are larger than those obtained using published values, implying that velocities for many mantle components may be underestimated at mantle temperatures because high temperature experimental data are lacking.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 4","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00269-024-01297-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142434853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamics of the α-FeOOH (goethite)-ScOOH solid solution α-FeOOH (goethite)-ScOOH 固溶体的热力学

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-10-02 DOI: 10.1007/s00269-024-01298-1

Juraj Majzlan

{"title":"Thermodynamics of the α-FeOOH (goethite)-ScOOH solid solution","authors":"Juraj Majzlan","doi":"10.1007/s00269-024-01298-1","DOIUrl":"10.1007/s00269-024-01298-1","url":null,"abstract":"<div>Scandium (Sc) is a rare element that finds uses in modern technologies. Thermodynamic properties of Sc phases could help in the development of innovative technologies to extract Sc from mining waste. In this work, we investigated the FeOOH–ScOOH solid solution with the goethite structure. The end members and five intermediate compositions were synthesized and characterized. The lattice parameters show that the solid solution is non-ideal, with complex behavior induced by the Fe–Sc substitution. The excess unit-cell volume deviates negatively for the Sc-rich region, and positively for the Fe-rich region from the ideal behavior (Vegard’s law). Enthalpies of dissolution were determined by acid-solution calorimetry in 5 mol(cdot hbox {dm}^{-3}) HCl at T = 343.15 K. Enthalpies of mixing ((Delta _{mix}H)), calculated from the experimental data, are small and positive. The available data allow for fitting the data as (Delta _{mix}H = W x (1-x)), with the mixing parameter (W = 15.2pm)1.0 kJ(cdot hbox {mol}^{-1}). Using (Delta _fG^o) of ScOOH from earlier literature, we calculated a Lippmann diagram that shows that Sc should strongly partition into the aqueous phase upon goethite precipitation. The field observations from lateritic profiles show that Sc is primarily harbored by goethite via adsorption. It seems that under weathering conditions, thermodynamically driven partitioning of (hbox {Sc}^{3+}) into the aqueous phases and its subsequent adsorption onto goethite surfaces controls the mobility of Sc in the weathering profiles.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 4","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00269-024-01298-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142409473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High pressure behavior of K-cymrite (KAlSi3O8·H2O) crystal structure K-cymrite (KAlSi3O8-H2O) 晶体结构的高压特性

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-08-30 DOI: 10.1007/s00269-024-01296-3

Alexandr V. Romanenko, Sergey V. Rashchenko, Andrey V. Korsakov, Alexander G. Sokol

{"title":"High pressure behavior of K-cymrite (KAlSi3O8·H2O) crystal structure","authors":"Alexandr V. Romanenko, Sergey V. Rashchenko, Andrey V. Korsakov, Alexander G. Sokol","doi":"10.1007/s00269-024-01296-3","DOIUrl":"10.1007/s00269-024-01296-3","url":null,"abstract":"<div>Compressibility and structural evolution of K-cymrite, hexagonal high-pressure KAlSi3O8·H2O, has been studied up to 18 GPa using synchrotron single crystal X-ray diffraction in Ne pressure medium. K-cymrite retains its original symmetry P6/mmm up to a pressure of 7.3 GPa. As the pressure increases from 7.3 to 8.5 GPa, the weak satellite reflections appear on diffraction patterns and remain up to maximum applied pressure of 18 GPa indicating incommensurate modulation. However, main reflections can be still indexed in hexagonal cell and structure successfully solved in initial P6/mmm group. After pressure release, K-cymrite reverts to initial non-modulated single-crystal state. The parameters of third-order Birch-Murnaghan equation of state for K-cymrite are V0 = 190.45(12) Å³, K0 = 56.5(7) GPa and K0’ = 3.2(12), with bulk modulus notably deviating from earlier result (K0 = 45(2) GPa and K0’ = 1.3(10)) obtained in vaseline media.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 3","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142227691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Raman spectroscopic study of liebenbergite and Ni2SiO4 spinel at high pressure and high temperature: nickel effects on the vibration properties of olivine and spinel structures 高压高温下的橄榄石和 Ni2SiO4 尖晶石的拉曼光谱研究：镍对橄榄石和尖晶石结构振动特性的影响

IF 1.2 4区地球科学

Physics and Chemistry of Minerals Pub Date : 2024-08-26 DOI: 10.1007/s00269-024-01295-4

Shuchang Gao, Jinpu Liu, Hang Cheng, Li Zhang, Yanhao Lin, Xiaoguang Li, Xueqing Qin

{"title":"Raman spectroscopic study of liebenbergite and Ni2SiO4 spinel at high pressure and high temperature: nickel effects on the vibration properties of olivine and spinel structures","authors":"Shuchang Gao, Jinpu Liu, Hang Cheng, Li Zhang, Yanhao Lin, Xiaoguang Li, Xueqing Qin","doi":"10.1007/s00269-024-01295-4","DOIUrl":"10.1007/s00269-024-01295-4","url":null,"abstract":"<div>High-pressure and high-temperature Raman spectroscopic measurements of synthetic liebenbergite and Ni2SiO4 spinel have been conducted up to 22 GPa and 700 ℃, respectively. Isothermal and isobaric mode Grüneisen parameters were calculated based on the observed Raman modes. The intrinsic anharmonicities of liebenbergite and Ni2SiO4 spinel were also evaluated. The changes of the asymmetric SiO4 stretching band of Ni2SiO4 spinel in frequency are irreversible under decompression, indicating a potential pressure-induced modification in the crystal structure at elevated pressures. The values of isothermal mode Grüneisen parameters show that the SiO4 internal vibrations in Ni-rich olivines are more sensitive to the variations of pressure. For spinel-group minerals, the SiO4 internal vibrations can be less sensitive to the pressure change due to nickel incorporation. In contrast, according to the values of isobaric mode Grüneisen parameters, nickel increases the sensitivity of these vibrations to the variations of temperature. In addition, nickel has distinctive effects on the intrinsic anharmonicities of different vibration modes in both olivine and spinel-group minerals, and therefore alter the thermodynamic properties of their crystal structures.</div>","PeriodicalId":20132,"journal":{"name":"Physics and Chemistry of Minerals","volume":"51 3","pages":""},"PeriodicalIF":1.2,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0