Quantum Mechanical Modeling of Major Mantle Materials

主要地幔材料的量子力学模拟

• 批准号: 1348066
• 负责人: Andre Mkhoyan
• 金额: $ 80.52万
• 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: 2014
• 资助国家: 美国
• 起止时间: 2014-08-01 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1348066&HistoricalAwards=false
• 关键词: Quantum; Mechanical; Modeling; Major; Mantle

Geophysics is currently undergoing a transformation with the integration of three distinct modeling fields: computational mineral physics, geodynamics, and seismic tomography. Cyberinfrastructure is enabling a leap in computational capability and is helping to produce huge amounts of data on mineral properties very quickly. Advances in seismic imaging of the Earth's deep interior are providing structural information about convective and thermal patterns in the Earth's mantle. Several fascinating structures holding keys to the nature of the deep Earth are currently being mapped in detail. They are being interpreted within geodynamically consistent scenarios that include detailed properties of Earth forming minerals. Computational mineral physics, a field that evolved from the materials simulation revolution of the late eighties and nineties, helps to integrate these fields by contributing data on realistic mineral properties at extreme conditions of Earth's interior. This project focuses on the synergy between mineral physics and geodynamics. This research is establishing a new modus operandi in geophysics research, a trans-disciplinary dialog, and a global-scale modeling field that starts at the atomic scale. The emergence of this modeling phenomenon illustrates what could become typical in other scientific modeling fields, e.g., atmospheric and ocean science, astrophysics, materials processing, biological systems, etc.This project will continue a productive line of inquiry in the area of computational mineral physics led by this team of researchers. The ultimate goals of the study is to provide information on mineral properties that are needed to interpret seismic tomography and bolster advanced and more refined geodynamics simulations. Computational mineral physics, in particular, has contributed greatly to the integration of these fields. Results from these type of modeling efforts complement experiments by expanding the pressure and temperature range in which properties can be obtained and offers access to atomic scale phenomena that is sometimes suggestive of new interpretations of experimental and seismological data. This project focuses on strengthening the synergy between computational mineral physics and geodynamics. Sophisticated state-of-the-art quantum mechanical simulations of minerals address key properties of Earth's solid mantle needed to improve the realism of geodynamics simulations. Thermal expansion, thermal conductivity, specific heat, thermodynamics phase boundaries in mineral aggregates, all from low temperatures (~ 0 K) to near melting temperatures can now be obtained reliably by means of high throughput calculations distributed in the Extreme Science and Engineering Development Environment (XSEDE). These results are to be integrated directly in simulations to investigate Earth's current state and evolution.

地球物理学目前正在经历一个转型与整合的三个不同的建模领域：计算矿物物理学，地球动力学和地震层析成像。网络基础设施正在使计算能力实现飞跃，并有助于非常迅速地产生大量关于矿物属性的数据。地球深部地震成像的进展提供了有关地幔对流和热模式的结构信息。几个迷人的结构持有地球深部性质的关键，目前正在详细绘制。它们在地球动力学一致的情景中被解释，其中包括地球形成矿物的详细特性。计算矿物物理学是从80年代末和90年代的材料模拟革命中发展起来的一个领域，它通过提供地球内部极端条件下真实矿物特性的数据来帮助整合这些领域。该项目的重点是矿物物理学和地球动力学之间的协同作用。这项研究正在建立一个新的工作方式在电子物理学研究，跨学科的对话，并在原子尺度开始的全球规模的建模领域。这种建模现象的出现说明了在其他科学建模领域可能成为典型的东西，例如，大气和海洋科学、天体物理学、材料加工、生物系统等。2该项目将继续由该研究小组领导的计算矿物物理学领域的富有成效的调查路线。这项研究的最终目标是提供解释地震层析成像所需的矿物特性信息，并支持先进和更精确的地球动力学模拟。特别是计算矿物物理学对这些领域的整合做出了巨大贡献。从这些类型的建模工作的结果补充实验，通过扩大的压力和温度范围，其中可以获得的属性，并提供访问原子尺度的现象，有时暗示新的解释实验和地震数据。该项目的重点是加强计算矿物物理学和地球动力学之间的协同作用。先进的矿物量子力学模拟解决了地球固体地幔的关键特性，需要提高地球动力学模拟的真实性。通过分布在极限科学与工程开发环境（XSEDE）中的高通量计算，现在可以可靠地获得从低温（~ 0 K）到接近熔融温度的矿物骨料中的热膨胀、热导率、比热、热力学相界。这些结果将直接整合到模拟中，以调查地球的当前状态和演变。