Monte Carlo simulations of ternary solid solutions of key petrological and technological importance.

对具有关键岩石学和技术重要性的三元固溶体进行蒙特卡罗模拟。

• 批准号: 33708307
• 负责人: Professor Dr. Björn Winkler
• 金额: --
• 依托单位: Fachrichtung Mineralogie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/33708307?language=en
• 关键词: Monte; Carlo; simulations; ternary; solid

This project is focused on the development of realistic activity-composition models and the calculation of temperature-pressure-composition diagrams of multicomponent solid solution phases such as aluminosilicate and majoritic garnets, Fe3+- and K-bearing omphacitic pyroxenes and Eu-bearing powellites and carbonates. We will also develop models of temperature-dependent disorder of A1/Si and N/O in SiA1ONs - new materials with interesting technological properties. These models will permit to increase accuracy of phase equilibrium calculations in diverse research areas such as metamorphic and mantle petrology, materials design and safety prognosis of long-term nuclear waste repository. To accomplish this tasks we will develop a _exible suite of software dedicated for computer simulations and thermodynamic modelling of ternary solid solutions. The software will be build over the General Utility Lattice Program (GULP) and our own Monte Carlo code and will allow simulation of the Boltzmann distribution of exchangeable atoms in supercells of general symmetry, size and composition. Temperature-dependent thermodynamic mixing properties of solid solution phases will be obtained from the thermodynamic integration of the Monte Carlo results. In parallel with these tasks we will develop a database of transferable empirical interatomic potentials for oxides, nitrides, carbonates and molibdates with a superior accuracy compared to those currently available. Key words: Monte Carlo simulations, ternary solid solutions.

该项目的重点是开发现实的活性-组成模型并计算多组分固溶体相（例如铝硅酸盐和镁橄榄石、含Fe 3+和K的绿辉石以及含Eu的粉云母和碳酸盐）的温度-压力-组成图。我们还将开发SiA 1 ONs中A1/Si和N/O随温度变化的无序模型-具有有趣技术特性的新材料。这些模型将允许在不同的研究领域，如变质和地幔岩石学，材料设计和长期核废料处置库的安全预测相平衡计算的准确性。为了完成这些任务，我们将开发一套灵活的软件，专门用于计算机模拟和三元固溶体的热力学建模。该软件将建立在通用晶格程序（GULP）和我们自己的蒙特卡罗代码，并将允许模拟的玻尔兹曼分布的可交换原子的一般对称性，大小和组成的超细胞。温度依赖的热力学混合性能的固溶体相将获得从热力学积分的蒙特卡罗结果。在这些任务的同时，我们将开发一个数据库的可转移的经验原子间的潜力，氧化物，氮化物，碳酸盐和钼酸盐与上级精度相比，目前可用的。关键词：蒙特卡罗模拟，三元固溶体。