A theoretical study of some thermoelastic and structural properties of forsterite, at non-ambient conditions, is presented in this work. A site-dependent potential (NP) has been developed, and successfully used to carry out theoretical investigations on the lattice parameters, specific heat and tensorial elastic properties of forsterite, at P and T conditions representative of the actual thermobaric environment of the upper mantle of the Earth. Calculations have been performed in the framework of lattice dynamics and of quasi-harmonic approximation. The results, from high temperature or high pressure simulations, have been compared with experimental data. Calculations at high pressure and high temperature have provided unprecedented data, which are not easy to achieve experimentally.

Thermoelastic and structural properties of forsterite as a function of p and T: a computer simulation study, by semi-classical potentials and quasi-harmonic approximation / A. Pavese. - In: PHYSICS AND CHEMISTRY OF MINERALS. - ISSN 0342-1791. - 26:1(1998 Nov), pp. 44-54.

Thermoelastic and structural properties of forsterite as a function of p and T: a computer simulation study, by semi-classical potentials and quasi-harmonic approximation

A. Pavese
Primo
1998-11

Abstract

A theoretical study of some thermoelastic and structural properties of forsterite, at non-ambient conditions, is presented in this work. A site-dependent potential (NP) has been developed, and successfully used to carry out theoretical investigations on the lattice parameters, specific heat and tensorial elastic properties of forsterite, at P and T conditions representative of the actual thermobaric environment of the upper mantle of the Earth. Calculations have been performed in the framework of lattice dynamics and of quasi-harmonic approximation. The results, from high temperature or high pressure simulations, have been compared with experimental data. Calculations at high pressure and high temperature have provided unprecedented data, which are not easy to achieve experimentally.
Settore GEO/06 - Mineralogia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/179408
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