High-pressure and thermal properties of γ-MgSiOfrom first-principles calculations
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 117, Issue: 7, Page: 3340-3344
2002
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Article Description
The results of ab initio calculations for spinel γ-MgSiO; an important interior material of the Earth are presented. In a wide temperature range, the bulk modulus and the thermal expansion are obtained and successfully compared with experimental data. By using the presented quasiharmonic approach, one can study material properties in the high-pressure and high-temperature region, which is not easily attained experimentally.
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