Ab initio phonon models of lattice thermal conductivity of lower mantle minerals
下地幔矿物晶格热导率从头算声子模型
基本信息
- 批准号:1346961
- 负责人:
- 金额:$ 21万
- 依托单位:
- 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:2014-08-15 至 2018-07-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The Earth's internal heat drives plate tectonics at the surface, convection within the mantle, and the magneto hydrodynamics in the core. However, the total heat flow across the core-mantle boundary (CMB), a crucial component of the global heat budget, remains poorly constrained, because laboratory thermal transport experiment can not yet directly access the relevant high temperature/pressure conditions, and long extrapolations of measured data at lower temperatures/pressures results in large uncertainties in previous estimates of thermal conductivity of the thermal boundary layer right above the CMB. Atomic scale calculations and simulations based on the first-principles quantum theories provide a complimentary approach to determine the lattice thermal conductivity of iron bearing lower mantle mineral solid solutions. The proposed study is made possible by the availability of large parallel supercomputers and the successful algorithm/data-structure parallelization and optimization by the investigator's group. Not only the new first-principles computer models will improve the constraints on the estimated CMB heat flow, the calculated results will also help us to understand microscopic heat conduction processes in the complex materials systems and therefore reveal the basic physics of heat transport at extreme conditions. The computational methodology development in this study can be adopted to study other complex materials systems, such as novel thermoelectric materials. The training of graduate students in solid-state physics, geophysics, and high-performance computing will provide a well-rounded interdisciplinary education for the next-generation computational mineral physicists.Specifically, theoretical models of thermal conductivity of the Earth's lower mantle will be proposed, anchored on robust first-principles models of temperature, pressure, and iron concentration/spin-state dependences of lattice thermal conductivity in four major lower mantle mineral groups, including ferropericlase, Fe-bearing perovskite and post-perovskite MgSiO3, cubic CaSiO3 perovskite, derived using the newly implemented first-principles computational method that combines density functional theory and the kinetic phonon transport theory. The first-principles theoretical data will be formulated and tabulated in the formats that can be easily adopted by geodynamical simulations and/or other Earth Sciences applications that require thermal transport data. In addition, the new theoretical models will be benchmarked with latest experimental data (1) to validate and further improve empirical temperature-pressure extrapolation models for thermal transport properties, and (2) to explore new heat conduction mechanisms at extremely high temperatures.
地球内部的热量驱动着地表的板块构造、地幔内的对流以及地核中的磁流体动力学。然而,作为全球热量收支的重要组成部分,核幔边界(CMB)的总热流仍然受到很差的约束,因为实验室热传输实验还不能直接获得相关的高温/高压条件,以及在较低温度下测量数据的长期外推/压力的结果在很大的不确定性,在以前的估计的热边界层的导热系数的权利以上的CMB。基于第一性原理量子理论的原子尺度计算和模拟提供了一种确定含铁下地幔矿物固溶体晶格热导率的补充方法。拟议的研究是可能的大型并行超级计算机的可用性和成功的算法/数据结构并行化和优化的研究小组。新的第一性原理计算机模型不仅将改善对CMB热流估计的约束,计算结果还将帮助我们理解复杂材料系统中的微观热传导过程,从而揭示极端条件下热传输的基本物理。 本研究的计算方法学发展可用于研究其他复杂材料系统,如新型热电材料。 固体物理学、微物理学和高性能计算的研究生培养将为下一代计算矿物物理学家提供全面的跨学科教育。具体来说,将提出地球下地幔热导率的理论模型,以温度、压力、以及铁方镁石、含铁钙钛矿和后钙钛矿MgSiO 3、立方CaSiO 3钙钛矿使用新实施的第一性原理计算方法,结合密度泛函理论和动力学声子输运理论。 第一原理理论数据将以地球动力学模拟和/或需要热输运数据的其他地球科学应用程序易于采用的格式进行制定和制表。此外,新的理论模型将以最新的实验数据为基准(1)验证并进一步改进热传输特性的经验温度-压力外推模型,以及(2)探索极高温下新的热传导机制。
项目成果
期刊论文数量(0)
专著数量(0)
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专利数量(0)
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Jianjun Dong其他文献
Development of quasi-coaxis dual-energy flat spectral response X-ray imaging instrument for measuring hotspot electron temperature
准同轴双能平光谱响应X射线成像仪研制热点电子温度
- DOI:
10.1364/oe.454237 - 发表时间:
2022 - 期刊:
- 影响因子:3.8
- 作者:
Wenjie Li;Baozhong Mu;KUAN REN;Jie Xu;Liang Chen;Mingtao Li;Xinye Xu;Xin Wang;Shenye Liu;Ronqing Yi;Xing Zhang;Jianjun Dong;Feng Wang - 通讯作者:
Feng Wang
Effect of Probe Lifting Height in Jumping Mode AFM for Living Cell Imaging
活细胞成像跳跃模式 AFM 中探针提升高度的影响
- DOI:
10.1007/s41871-023-00196-4 - 发表时间:
2023 - 期刊:
- 影响因子:0
- 作者:
Can Cheng;Xingyue Wang;Jianjun Dong;Zuobin Wang - 通讯作者:
Zuobin Wang
Bilayer sliding mechanism for the wurtzite-to-rocksalt transition
纤锌矿到岩盐转变的双层滑动机制
- DOI:
- 发表时间:
2007 - 期刊:
- 影响因子:0
- 作者:
H. Stokes;J. Gunter;D. M. Hatch;Jianjun Dong;Hao Wang;James P. Lewis - 通讯作者:
James P. Lewis
A shape-based clustering algorithm and its application to load data
一种基于形状的聚类算法及其在数据加载中的应用
- DOI:
10.1049/ccs2.12080 - 发表时间:
2023 - 期刊:
- 影响因子:0
- 作者:
N. Li;Xian Wu;Jianjun Dong;Dan Zhang - 通讯作者:
Dan Zhang
Cost-benefit analysis of road-underground co-modality strategies for sustainable city logistics
可持续城市物流中道路-地下联合运输策略的成本效益分析
- DOI:
10.1016/j.trd.2024.104585 - 发表时间:
2025-02-01 - 期刊:
- 影响因子:7.700
- 作者:
Qing Liu;Wanjie Hu;Jianjun Dong;Kai Yang;Rui Ren;Zhilong Chen - 通讯作者:
Zhilong Chen
Jianjun Dong的其他文献
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{{ truncateString('Jianjun Dong', 18)}}的其他基金
Collaborative Research: CSEDI--First Principles Calculations and Measurements of Thermal Diffusivity for Application to the Earth's Interior
合作研究:CSEDI——应用于地球内部的热扩散率第一原理计算和测量
- 批准号:
0757847 - 财政年份:2008
- 资助金额:
$ 21万 - 项目类别:
Standard Grant
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