Quantum Mechanical Modeling of Major Mantle Materials

地球物理学目前正经历着三个不同建模领域的整合转型：计算矿物物理学、地球动力学和地震层析成像。网络基础设施正在实现计算能力的飞跃，并有助于快速生成大量关于矿物属性的数据。地球深部地震成像技术的进步提供了地幔对流和热模式的结构信息。几个迷人的结构掌握着地球深处本质的关键，目前正在详细绘制。它们是在地球动力学一致的情况下解释的，包括地球形成矿物的详细特性。计算矿物物理学是由80年代末和90年代的材料模拟革命发展而来的一个领域，它通过提供地球内部极端条件下真实矿物性质的数据来帮助整合这些领域。该项目侧重于矿物物理学和地球动力学之间的协同作用。这项研究正在建立地球物理学研究的一种新方法，一个跨学科的对话，以及一个从原子尺度开始的全球尺度建模领域。这种建模现象的出现说明了在其他科学建模领域（如大气和海洋科学、天体物理学、材料处理、生物系统等）可能成为典型的现象。该项目将继续在该研究小组领导的计算矿物物理学领域进行富有成果的探索。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，并支持更先进、更精细的地球动力学模拟。特别是计算矿物物理学，对这些领域的整合作出了巨大贡献。这些类型的建模工作的结果通过扩大可以获得性质的压力和温度范围来补充实验，并提供了对原子尺度现象的访问，这些现象有时暗示了对实验和地震数据的新解释。本项目侧重于加强计算矿物物理与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。矿物聚集体的热膨胀、导热系数、比热、热力学相边界，从低温（~ 0 K）到接近熔融温度，现在可以通过极端科学与工程开发环境（XSEDE）中的高通量计算可靠地获得。这些结果将直接集成到模拟中，以调查地球的现状和演化。

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.