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以及多组分固体溶液阶段的温度压力组合图，例如铝硅酸盐和大型石榴石，Fe3+ - 和K含有K含量的Omphacitic pyroxenes和uu-bearion Pyroxenes和uu含型POWELLITES和碳酸盐。我们还将开发SIA1ON中A1/Si和N/O温度依赖性疾病的模型 - 具有有趣的技术特性的新材料。这些模型将允许在多种研究领域（例如变质和地幔岩石学，材料设计和长期核废料存储库的安全预后）中提高相平衡计算的准确性。为了完成此任务，我们将开发一套可用的软件套件，用于计算机模拟和三元固体解决方案的热力学建模。该软件将基于通用实用晶格计划（GULP）和我们自己的蒙特卡洛代码，并允许模拟通用对称性，大小和组成的超级电池中可交换原子的玻尔兹曼分布。固体溶液相的温度依赖性热力混合特性将从蒙特卡洛结果的热力学整合中获得。与这些任务同行，我们将开发一个数据库，该数据库具有与当前可用的氧化物，硝酸盐，碳酸盐和莫比尔底氧化物，硝酸盐，碳酸盐和莫利底酸盐的可转移经验间潜力。关键词：蒙特卡洛模拟，三元固体解决方案。