The mechanical properties of minerals in planetary materials are not only interesting from a fundamental point of view but also critical to the development of future space missions.Here we present nanoindentation expe...The mechanical properties of minerals in planetary materials are not only interesting from a fundamental point of view but also critical to the development of future space missions.Here we present nanoindentation experiments to evaluate the hardness and reduced elastic modulus of olivine,(Mg,Fe)_(2)SiO_(4),in meteorite NWA 12008,a lunar basalt.Our experiments suggest that the olivine grains in this lunaite are softer and more elastic than their terrestrial counterparts.Also,we have performed synchrotron-based high-pressure X-ray diffraction(HP-XRD)measurements to probe the compressibility properties of olivine in this meteorite and,for comparison purposes,of three ordinary chondrites.The HP-XRD results suggest that the axial compressibility of the orthorhombic b lattice parameter of olivine relative to terrestrial olivine is higher in NWA 12008 and also in the highly-shocked Chelyabinsk meteorite.The origin of the observed differences is discussed.A simple model combining the results of both our nanoindentation and HP-XRD measurements allows us to describe the contribution of macroscopic and chemical-bond related effects,both of which are necessary to reproduce the observed elastic modulus softening.Such joint analysis of the mechanical and elastic properties of meteorites and returned samples opens up a new avenue for characterizing these highly interesting materials.展开更多
The effect of alumina content and heat treatment temperature and time, on microstructure and Er3＋ （0.5 mol.%） emission of oxyfluoride glass-ceramics were investigated in this research. Two values of 1.8 （SA1.8Er0....The effect of alumina content and heat treatment temperature and time, on microstructure and Er3＋ （0.5 mol.%） emission of oxyfluoride glass-ceramics were investigated in this research. Two values of 1.8 （SA1.8Er0.5） and 2.18 （SA2.18Er0.5） were selected in this research for SiO2/Al2O3 ratio. According to DTA results, precursor glasses were heat treated at 630, 660 and 690 ℃ for 4 h and some glasses were also heat treated at 630 ℃ for 48 and 72 h. The results indicated that alumina content had significant effect on phase separation and viscosity of the glasses. Therefore the size, size distribution, and volume concentration of nano CaF2 crystals which precipitated during the heat treatment depended on alumina content of the glass. Due to the much smaller size of the precipitated CaF2 crystals in the glasses of low alumina content, these samples maintained excellent transparency and had narrower crystal size distribution than the high alumina glasses. The crystal size was increased markedly with the temperature increasing from 630 to 690 ℃. On the other hand a slight increase was observed in the crystal size by raising the heat treatment time in both glasses. Results indicated that in low alumina content glass （SA2.18Er0.5） the size of CaF2 nanocrystals was controlled in one order of magnitude. The increase of heat treatment time and temperature led to the incorporation of Er3＋ ions into CaF2 crystalline phase, increasing significantly the upconversion intensity. After heat treatment at 690 ℃for 4 h, atomic force microscope （AFM） revealed the development of small crystals with an average size of 80 and 30 nm in SA1.8Er0.5 and SA2.18Er0.5 samples, respectively.展开更多
The electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the ...The electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework density-functional theory (DFT) with the generalized gradients approximation (GGA) were studied. Also, we studied the vibrational properties of the (8,8) and (14,0) nanotubes. Only the calculated relaxed geometry for (12,3) nanotube show significant deviations from the ideal rolled graphene sheet configuration. The electronic transition energies of van Hove singularities were studied and compared with previous results. The calculated band structures, density of states and dispersion curves for all tubes were in good agreement with theoretical and experimental results.展开更多
The quasiharmonic approximation(QHA)in combination with density-functional theory is the main computational method used to calculate thermodynamic properties under arbitrary temperature and pressure conditions.QHA can...The quasiharmonic approximation(QHA)in combination with density-functional theory is the main computational method used to calculate thermodynamic properties under arbitrary temperature and pressure conditions.QHA can predict thermodynamic phase diagrams,elastic properties and temperature-and pressure-dependent equilibrium geometries,all of which are important in various fields of knowledge.The main drawbacks of QHAare that it makes spurious predictions for the volume and other properties in the high temperature limit due to its approximate treatment of anharmonicity,and that it is unable to model dynamically stabilized structures.In this work,we propose an extension to QHA that fixes these problems.展开更多
基金Financial support from the project PID2021-128062NB-I00 funded by the Spanish Ministerio de Ciencia,Innovación y Universidades MCIU(doi:10.13039/501100011033)is acknowledged,as well as the Spanish program Unidad de Excelencia María de Maeztu CEX2020-001058-M.The ALBA-CELLS synchrotron is acknowledged for granting beamtime at the MSPD beamline under projects 2021095390 and 2022025734.PG-T acknowledges the financial support from the Spanish MCIU through the FPI predoctoral fellowship PRE2022-104624.JS acknowledges the financial support from projects 2021-SGR-00651 and PID2020-116844RB-C21.EP-A acknowledges financial support from the LUMIO project funded by the Agenzia Spaziale Italiana(2024-6-HH.0).DE thanks the financial support from Spanish MCIU under projects PID2022-138076NB-C41 and RED2022-134388-T from Generalitat Valenciana(GVA)through grants CIPROM/2021/075 and MFA/2022/007,which are part of the Advanced Materials program and is supported with funding from the European Union Next Generation EU(PRTR-C17.I1).RT and DE(PB and DE)thank GVA for the Postdoctoral Fellowship CIAPOS/2021/20(CIAPOS/2023/406).JS-M thanks the Spanish MCIU for the PRE2020-092198 fellowship.NWA 12008 has been studied within the framework of an international European consortium led by IFP.Special acknowledge to I.Weber for providing the NWA 12008 meteorite thin section.This work is part of the doctoral thesis of PG-T(Doctoral Program in Physics at Universitat Autònoma de Barcelona).
文摘The mechanical properties of minerals in planetary materials are not only interesting from a fundamental point of view but also critical to the development of future space missions.Here we present nanoindentation experiments to evaluate the hardness and reduced elastic modulus of olivine,(Mg,Fe)_(2)SiO_(4),in meteorite NWA 12008,a lunar basalt.Our experiments suggest that the olivine grains in this lunaite are softer and more elastic than their terrestrial counterparts.Also,we have performed synchrotron-based high-pressure X-ray diffraction(HP-XRD)measurements to probe the compressibility properties of olivine in this meteorite and,for comparison purposes,of three ordinary chondrites.The HP-XRD results suggest that the axial compressibility of the orthorhombic b lattice parameter of olivine relative to terrestrial olivine is higher in NWA 12008 and also in the highly-shocked Chelyabinsk meteorite.The origin of the observed differences is discussed.A simple model combining the results of both our nanoindentation and HP-XRD measurements allows us to describe the contribution of macroscopic and chemical-bond related effects,both of which are necessary to reproduce the observed elastic modulus softening.Such joint analysis of the mechanical and elastic properties of meteorites and returned samples opens up a new avenue for characterizing these highly interesting materials.
基金Project supported by ACIISI of Gobierno de Canarias (ID20100152)Ministerio de Economíay Competitividad of Spain(MINECO)within the National Program of Materials(MAT2010-21270-C04-02/-03/-04)+2 种基金the Consol-ider-Ingenio 2010 Program(MALTACSD2007-0045,www.malta-consolider.com)ACIISI(Gobierno de canarias)project ID20100152governments of Spainand India for the award of a project within the indo-Spanish Joint Programme of Cooperation in Science and Technology(PRI-PIBIN-2011-1153/DST-INT-Spain-P-38-11)
文摘The effect of alumina content and heat treatment temperature and time, on microstructure and Er3＋ （0.5 mol.%） emission of oxyfluoride glass-ceramics were investigated in this research. Two values of 1.8 （SA1.8Er0.5） and 2.18 （SA2.18Er0.5） were selected in this research for SiO2/Al2O3 ratio. According to DTA results, precursor glasses were heat treated at 630, 660 and 690 ℃ for 4 h and some glasses were also heat treated at 630 ℃ for 48 and 72 h. The results indicated that alumina content had significant effect on phase separation and viscosity of the glasses. Therefore the size, size distribution, and volume concentration of nano CaF2 crystals which precipitated during the heat treatment depended on alumina content of the glass. Due to the much smaller size of the precipitated CaF2 crystals in the glasses of low alumina content, these samples maintained excellent transparency and had narrower crystal size distribution than the high alumina glasses. The crystal size was increased markedly with the temperature increasing from 630 to 690 ℃. On the other hand a slight increase was observed in the crystal size by raising the heat treatment time in both glasses. Results indicated that in low alumina content glass （SA2.18Er0.5） the size of CaF2 nanocrystals was controlled in one order of magnitude. The increase of heat treatment time and temperature led to the incorporation of Er3＋ ions into CaF2 crystalline phase, increasing significantly the upconversion intensity. After heat treatment at 690 ℃for 4 h, atomic force microscope （AFM） revealed the development of small crystals with an average size of 80 and 30 nm in SA1.8Er0.5 and SA2.18Er0.5 samples, respectively.
基金the PCP Carbon Nanotubes(France)-MCT(Venezuela)for financial support
文摘The electronic structure, band gap, density of states of the (8,8), (14,0) and (12,3) single-walled carbon nanotubes by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) method in the framework density-functional theory (DFT) with the generalized gradients approximation (GGA) were studied. Also, we studied the vibrational properties of the (8,8) and (14,0) nanotubes. Only the calculated relaxed geometry for (12,3) nanotube show significant deviations from the ideal rolled graphene sheet configuration. The electronic transition energies of van Hove singularities were studied and compared with previous results. The calculated band structures, density of states and dispersion curves for all tubes were in good agreement with theoretical and experimental results.
基金funded by the Spanish MICIU/AEI/10.13039/501100011033 and European Union Next Generation EU/PRTR(TED2021-130874B-I00,PID2022-138063OB-I00,PID2021-122585-NB-C21-2,TED2021-129457B-I00,PGC2021-125518NB-I00,RED2022-134388-T,and CNS2023-144958)by the Principado de Asturias(FICYT)and FEDER(AYUD/2021/51036)+1 种基金Computer resources/technical support from the Spanish Supercomputing Network(RES)are acknowledged:Xula/CIEMAT(RES-QHS-2023-1-0027),Lusitania/Cénits-COMPUTAEX(QHS-2022-3-0032)MareNostrum5/BSC(RES-AECT-2024-2-0010).
文摘The quasiharmonic approximation(QHA)in combination with density-functional theory is the main computational method used to calculate thermodynamic properties under arbitrary temperature and pressure conditions.QHA can predict thermodynamic phase diagrams,elastic properties and temperature-and pressure-dependent equilibrium geometries,all of which are important in various fields of knowledge.The main drawbacks of QHAare that it makes spurious predictions for the volume and other properties in the high temperature limit due to its approximate treatment of anharmonicity,and that it is unable to model dynamically stabilized structures.In this work,we propose an extension to QHA that fixes these problems.
