کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4742689 1641591 2007 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system
موضوعات مرتبط
مهندسی و علوم پایه علوم زمین و سیارات فیزیک زمین (ژئو فیزیک)
پیش نمایش صفحه اول مقاله
Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system
چکیده انگلیسی

A fully flexible ionic interaction model (Aspherical Ion Model, AIM) is presented and applied to various relevant minerals and melts of the Ca–Mg–Al–Si–O (CMAS) system. The model reproduces accurately lattice parameters and thermoelastic properties of minerals in a wide range of compositions. Furthermore, its transferability range extends from the pressure and temperature conditions of the Earth’s crust to the lower mantle. Thus, the AIM extends greatly the applicability of classical models in nanoscale computer simulations of Earth materials. The increased transferability compared to other interatomic potentials and the much more efficient calculation of interaction energies compared to first principles electronic structure calculations will allow larger scale simulations. The potential applications of the AIM to new fields of atomistic modeling in Earth sciences is discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics of the Earth and Planetary Interiors - Volume 162, Issues 1–2, 15 June 2007, Pages 129–139
نویسندگان
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