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.

研究人员继续看到地幔材料第一原理研究的发现前沿不断扩大。在上次更新中，该团队提出了对研究范围的重大新扩展，从研究各个地幔相的物理性质，转向了解它们之间通过相变和化学交换的相互作用。这种从矿物学到岩石学的关注范围的扩大非常成功，对于理解地幔结构的起源、其组成和演化的持续进展至关重要。PI 现在提出了在第一原理应用领域的重大进展覆盖材料的方法。该提案基于过去成功的坚实基础：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取得了令人鼓舞的成果。研究人员预计，他们的研究将为理解以下内容做出关键贡献：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，了解地幔横向异质性的起源。 2) 通过预测共存地幔相（包括顽辉石-刚玉连接处和 MgO-FeO-SiO2 系统中的相平衡和元素分配）对可能的下地幔起源的样品进行解释。 3）地幔中的水量，通过预测名义上无水相中的氢溶解度、研究含水相的稳定性以及预测电导率。对年轻科学家的指导将继续成为这项研究更广泛影响的重要组成部分，包括对研究小组内的学生和博士后进行培训，以及由 VLab、地球和行星材料虚拟实验室以及 CIDER 推动的更广泛的教育，深地地球研究所合作研究所。