Collaborative Research: Quantum Mechanical Modeling of Major Mantle Materials

合作研究：主要地幔材料的量子力学模拟

• 批准号: 0635815
• 负责人: Lars Stixrude
• 金额: $ 30.53万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-02-01 至 2010-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0635815&HistoricalAwards=false
• 关键词: Collaborative; Research; Quantum; Mechanical; Modeling

The investigators continue to see an ever-widening frontier of discovery in the first principles study of mantle materials. In their last renewal, the team proposed a major new expansion in the scope of their research from the study of the physical properties of individual mantle phases, towards an understanding of the interaction among them through phase transitions and chemical exchange. This widening of focus from the mineralogical towards the petrological has been very successful, and has been essential for continuing progress in understanding the origin of mantle structure, its composition, and evolution.The PIs now propose significant advances in the realm of application of first principles methods to mantle materials. This proposal is based on the firm foundations of past success: they have developed all the tools that are needed to accomplish these goals, and have already obtained encouraging results in all areas. The investigators expect that their research will make key contributions to understanding: 1) The origins of lateral heterogeneity in the mantle, through investigations of the physical properties of solid solutions, including the influence of the high-spin to low-spin transition in iron. 2) The interpretation of samples of possible lower mantle origin, via predictions of phase equilibria and element partitioning among coexisting mantle phases including those on the enstatite-corundum join and in the MgO-FeO-SiO2 system. 3) The amount of water in Earth's mantle, through predictions of hydrogen solubility in nominally anhydrous phases, investigations of the stability of hydrous phases, and predictions of electrical conductivity. Mentoring of young scientists will continue to be an important part of the broader impacts of this research, including training of students and post-docs within the research groups and broader education facilitated by VLab, the Virtual Laboratory for Earth and planetary materials, and CIDER, the Cooperative Institute for Deep Earth Research.

研究人员在地幔材料的第一个原理研究中继续看到发现的越来越多的边界。在他们的上一次续约中，该团队从研究单个地幔阶段的物理特性的研究范围中提出了一个重大的新扩展，以通过相变和化学交换来理解他们之间的相互作用。从矿物学对岩石学的焦点扩大非常成功，并且对于了解地幔结构的起源，其组成和进化而言至关重要。PIS现在在应用第一原理方法的领域提出了重大进步。该提案基于过去成功的坚定基础：他们开发了实现这些目标所需的所有工具，并且已经在所有领域都获得了令人鼓舞的结果。研究人员预计，他们的研究将对理解做出重要贡献：1）通过研究固定溶液的物理性质，包括高旋转对铁中高旋转型的影响，包括地幔中侧向异质性的起源。 2）通过预测相位平衡的样品的解释，包括相位平衡和元素分配的地幔相之间的元素分配，包括在enstatite-corundum上和MGO-FEO-SIO2系统中的相位平衡相。 3）通过名义上无水相中的氢溶解度的预测，含水相的稳定性的研究以及电导率的预测，地球地幔中的水量。对年轻科学家的指导将继续成为这项研究的更广泛影响的重要组成部分，包括对研究小组中的学生和后培训的培训，以及由地球和行星材料虚拟实验室VLAB促进的更广泛的教育，以及深层研究的合作研究所CIDER。