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Article
The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code
The vibrational spectrum of Mg2SiO4 olivine was calculated at the Γ point by using the periodic ab initio CRYSTAL program. An all electron localized Gaussian-type basis set and the B3LYP Hamiltonian were employed...
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Article
High-pressure stability, structure and compressibility of Cmcm -MgAl2O4: an ab initio study
Quantum-mechanical solid-state calculations have been performed on the highest-pressure polymorph of magnesium aluminate (CaTi2O4-type structure, Cmcm space group), as well as on the low-pressure (Fd3¯m) spinel ...
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Article
High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods
The high-pressure equation of state of the normal spinels MgCr2O4 (picrochromite), MnCr2O4 and ZnCr2O4, and their reaction of decomposition into Cr2O3 (eskolaite) and MO (rocksalt-type) component oxides, were inv...
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Article
P-V equation of state of portlandite, Ca(OH)2, from powder neutron diffraction data
A high pressure neutron powder diffraction study of portlandite [Ca(OH)2] has been performed at ISIS facility (U.K.); nine spectra have been collected increasing the pressure by steps, up to 10.9 GPa, by means o...
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Article
Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3
A computational method, based on the quasiharmonic approximation, has been computer-coded to calculate the temperature dependence of elastic constants and structural features of crystals. The model is applied ...
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Article
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: a powder neutron diffraction study
Neutron diffraction data suitable for Rietveld refinements were collected on a powder sample of synthetic Mg(OH)2 by the Polaris time-of-flight spectrometer (ISIS spallation source, U.K.) at 10-4 7.8(3) and 10.9(...
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Article
Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3)
The static crystal energy of calcite and its structure configuration as functions of pressure were determined by ab initio all-electron periodic Hartree-Fock calculations (CRYSTAL code). Ca, O and C atoms were...
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Article
Thermodynamic properties of CaCO3 calcite and aragonite: A quasi-harmonic calculation
A quasi-harmonic model has been used to simulate the thermodynamic behaviour of the CaCO3 polymorphs, by equilibrating their crystal structures as a function of temperature so as to balance the sum of inner stati...
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Article
Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data
Calcite and aragonite have been modeled using rigid-ion, two-body Born-type potentials, supplemented by O-C-O angular terms inside the CO3 groups. A shell model has also been developed for calcite. Atomic charges...