کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4701303 | 1637776 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Simulation of thermodynamic mixing properties of garnet solid solutions at high temperatures and pressures
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
علوم زمین و سیارات
ژئوشیمی و پترولوژی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present results of high temperature, high pressure atomistic simulations aimed at determining the thermodynamic mixing properties of key binary garnet solid solutions. Computations cover the pressure range 0-15 GPa and the temperature range 0-2000 K. Through a combination of Monte-Carlo and lattice-dynamics calculations, we derive thermodynamic mixing properties for garnets with compositions along the pyrope-almandine and pyrope-grossular joins, and compare these with existing experimental data. Across the pressure-temperature range considered, simulations show virtually ideal mixing behaviour in garnet on the pyrope-almandine join, while large excess volumes and enthalpies of mixing are predicted for garnet along the pyrope-grossular join. Excess heat capacities and entropies are also examined. These simulations shed additional light on the link between the behaviour at the atomic level and macroscopic thermodynamic properties: we illustrate the importance of certain atomistic Ca-Mg contacts in the pyrope-grossular solid solutions. For simulation techniques of this type to become sufficiently accurate for direct use in geological applications such as geothermobarometry, there is an urgent need for improved experimental determinations of several key quantities, such as the enthalpies of mixing along both joins.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Geology - Volume 225, Issues 3â4, 31 January 2006, Pages 336-346
Journal: Chemical Geology - Volume 225, Issues 3â4, 31 January 2006, Pages 336-346
نویسندگان
Mikhail Yu. Lavrentiev, Wim van Westrenen, Neil L. Allan, Colin L. Freeman, John A. Purton,