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: 0635990
• 负责人: Renata Wentzcovitch
• 金额: $ 42万
• 依托单位: University of Minnesota-Twin Cities
• 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=0635990&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.

研究人员继续在地幔物质的第一性原理研究中看到一个不断扩大的发现前沿。在最近一次更新中，该团队提出了一项重大的新扩展，从研究单个地幔相的物理特性，到通过相变和化学交换了解它们之间的相互作用。这种从矿物学到岩石学的扩展是非常成功的，并且对于理解地幔结构的起源、组成和演化的持续进展至关重要。PI现在提出了在地幔物质的第一性原理方法的应用领域中的重大进展。这一建议是建立在过去成功的坚实基础上的：他们开发了实现这些目标所需的所有工具，并在所有领域取得了令人鼓舞的成果。研究人员预计，他们的研究将对理解做出关键贡献：1）通过研究固溶体的物理性质，包括铁中高自旋到低自旋转变的影响，了解地幔横向不均匀性的起源。2)通过预测共存地幔相之间的相平衡和元素分配，包括顽火辉石-顽火辉石结合处和MgO-FeO-SiO2系统中的相平衡和元素分配，解释可能的下地幔起源样品。3)地幔中的水量，通过对氢在名义上无水相的溶解度的预测，对含水相的稳定性的研究，以及对电导率的预测。指导青年科学家将继续是这项研究产生更广泛影响的重要组成部分，包括在研究小组内培训学生和博士后，以及由地球和行星材料虚拟实验室VLab和深地研究合作研究所CIDER促进的更广泛的教育。