Collaborative Research: Thermodynamics and thermoelasticity of iron-bearing phases

合作研究:含铁相的热力学和热弹性

基本信息

  • 批准号:
    1918126
  • 负责人:
  • 金额:
    $ 60万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2019
  • 资助国家:
    美国
  • 起止时间:
    2019-07-01 至 2022-06-30
  • 项目状态:
    已结题

项目摘要

The deep mantle of Earth and other solar terrestrial planets consists of iron-bearing minerals. Earth-type planets orbiting other stars (terrestrial exoplanets), including the large super-Earths, must contain iron-bearing phases as well. These phases are subjected to the extreme pressures and temperatures prevailing in deep planetary interiors. Investigating their thermodynamic and thermoelastic properties is a fundamental step toward understanding the processes responsible for planet formation and evolution. It is also important when investigating planet internal structure and dynamics. Here, the researchers explore the structure and properties of mantle iron-bearing phases at extreme conditions. They carry out systematic calculations at the atomic scale, called ab initio because they address electrons quantum mechanically. They use innovative methods to quantify the electronic state of iron, a key player which greatly impacts materials properties. The team also performs numerical simulations of planet dynamics to constrain mantle evolution and present-day structures. The project's outcomes have strong implications for the understanding of Earth's mantle dynamics, notably its thermal convection which constrains plate tectonics and associated hazards. The new simulation methods, shared with the community, can be applied to other materials. This multidisciplinary project - at the crossroad of materials science, mineral physics, and geodynamics - provides support for postdoctoral associates and graduate students. It also fosters educational outreach toward undergraduate students and the public. Here, the team tackles a fundamental class of problems in high-pressure mineral physics by bringing together experts in the physics of strongly correlated electrons and Earth forming phases. Iron-bearing oxides and silicates contain strongly correlated electrons which are challenging for ab initio calculations. This is particularly true at pressures in the TPa range (tens of millions of atm) and temperatures in the 10,000 K range (tens of thousands of degrees Fahrenheit). The researchers develop new codes to address this challenging problem and attendant effects, such as spin transitions. They use state-of-the-art methods such as self-consistent density functional theory plus Hubbard U (DFT+Usc) and an adaptative generic algorithm (AGA). New codes will be release as stand-alone software or in subsequent releases of the Quantum ESPRESSO software. This popular open source software for ab initio materials simulations has a broad community of users across disciplines. Results generated in the course of this research are made available through a public database and interactive websites. The team also fosters educational outreach toward undergraduate students and the public, and international collaboration with the Netherlands and Canada.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
地球和其他太阳系类地行星的深部地幔由含铁矿物组成。围绕其他恒星运行的类地行星(类地系外行星),包括大型的超级地球,也必须包含含铁相。这些阶段受到行星内部深处普遍存在的极端压力和温度的影响。研究它们的热力学和热弹性性质是理解行星形成和演化过程的基本步骤。在研究行星内部结构和动力学时也很重要。在这里,研究人员探索了极端条件下地幔含铁相的结构和性质。他们在原子尺度上进行系统的计算,称为从头算,因为他们以量子力学的方式处理电子。他们使用创新的方法来量化铁的电子状态,这是一个对材料性能产生重大影响的关键因素。该团队还对行星动力学进行了数值模拟,以限制地幔演化和现今结构。该项目的成果对理解地球地幔动力学,特别是制约板块构造和相关灾害的热对流具有重要意义。与社区共享的新模拟方法可以应用于其他材料。这个多学科项目-在材料科学,矿物物理学和地球动力学的十字路口-为博士后助理和研究生提供支持。它还促进了对本科生和公众的教育推广。在这里,该团队通过汇集强相关电子和地球形成阶段的物理学专家来解决高压矿物物理学中的一类基本问题。含铁氧化物和硅酸盐含有强关联电子,这对从头计算是具有挑战性的。这在TPa范围(数千万atm)的压力和10,000 K范围(数万华氏度)的温度下尤其如此。研究人员开发了新的代码来解决这个具有挑战性的问题和随之而来的影响,如自旋转变。他们使用最先进的方法,如自洽密度泛函理论加哈伯德U(DFT+Usc)和自适应遗传算法(阿加)。新代码将作为独立软件或在Quantum ESTERO软件的后续版本中发布。这款流行的从头材料模拟开源软件拥有广泛的跨学科用户社区。研究过程中产生的结果通过公共数据库和互动网站提供。这个奖项反映了NSF的法定使命,并通过使用基金会的知识价值和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(35)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe16N2
磁体磁各向异性的空间分解:在掺杂 Fe16N2 中的应用
  • DOI:
    10.1103/physrevb.102.134429
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    3.7
  • 作者:
    Sun, Yang;Yao, Yong-Xin;Nguyen, Manh Cuong;Wang, Cai-Zhuang;Ho, Kai-Ming;Antropov, Vladimir
  • 通讯作者:
    Antropov, Vladimir
Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene
  • DOI:
    10.1021/jacs.0c11397
  • 发表时间:
    2021-03-15
  • 期刊:
  • 影响因子:
    15
  • 作者:
    Bhaskar, Gourab;Gvozdetskyi, Volodymyr;Zaikina, Julia, V
  • 通讯作者:
    Zaikina, Julia, V
Discriminating lower mantle composition
Three-dimensional paganica fault morphology obtained from hypocenter clustering (L'Aquila 2009 seismic sequence, Central Italy)
  • DOI:
    10.1016/j.tecto.2021.228756
  • 发表时间:
    2021-02
  • 期刊:
  • 影响因子:
    2.9
  • 作者:
    B. Brunsvik;G. Morra;G. Cambiotti;L. Chiaraluce;R. D. Stefano;P. Gori;D. Yuen
  • 通讯作者:
    B. Brunsvik;G. Morra;G. Cambiotti;L. Chiaraluce;R. D. Stefano;P. Gori;D. Yuen
Thermal conductivity of CaSiO3 perovskite at lower mantle conditions
  • DOI:
    10.1103/physrevb.104.184101
  • 发表时间:
    2019-12
  • 期刊:
  • 影响因子:
    3.7
  • 作者:
    Zhen Zhang;Dong-Bo Zhang;Kotaro Onga;Akira Hasegawa;K. Ohta;K. Hirose;R. Wentzcovitch
  • 通讯作者:
    Zhen Zhang;Dong-Bo Zhang;Kotaro Onga;Akira Hasegawa;K. Ohta;K. Hirose;R. Wentzcovitch
{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Renata Wentzcovitch其他文献

Elasticity and acoustic velocities of $delta$-AlOOH at extreme conditions: a methodology assessment
极端条件下 $delta$-AlOOH 的弹性和声速:方法评估
  • DOI:
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    0
  • 作者:
    C. Luo;Yang Sun;Renata Wentzcovitch
  • 通讯作者:
    Renata Wentzcovitch

Renata Wentzcovitch的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Renata Wentzcovitch', 18)}}的其他基金

International Workshop on Recent Developments in Electronic Structure
电子结构最新发展国际研讨会
  • 批准号:
    2225459
  • 财政年份:
    2022
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
CSEDI Collaborative Research: Understanding what we see in the lower mantle - mineral physics interpretation of seismic tomographic images
CSEDI 合作研究:了解我们在下地幔中看到的东西 - 地震层析成像的矿物物理解释
  • 批准号:
    2000850
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant
Collaborative Research: CSEDI -Understanding Si and Fe differentiation in Earth?s mantle and core through experimental and theoretical research in geochemistry and mineral physics
合作研究:CSEDI - 通过地球化学和矿物物理的实验和理论研究了解地幔和地核中的硅和铁分异
  • 批准号:
    1503084
  • 财政年份:
    2015
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant
Collaborative Project: EaGER - CSEDI: Towards an integrated view of deep mantle structure, temperature, and composition
合作项目:EaGER - CSEDI:对深部地幔结构、温度和成分的综合看法
  • 批准号:
    1341862
  • 财政年份:
    2013
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Theory of thermoelastic properties of iron bearing minerals
含铁矿物的热弹性理论
  • 批准号:
    1319361
  • 财政年份:
    2013
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
CAREER: Efficient DFT-based computational approach for correlated systems
职业:相关系统的基于 DFT 的高效计算方法
  • 批准号:
    1151738
  • 财政年份:
    2012
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant
Quantum Mechanical Modeling of Major Mantle Materials
主要地幔材料的量子力学模拟
  • 批准号:
    1019853
  • 财政年份:
    2010
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant
MSA Short Course: Theoretical and Computational Methods in Mineral Physics - Geophysical Applications
MSA 短期课程:矿物物理理论和计算方法 - 地球物理应用
  • 批准号:
    0952600
  • 财政年份:
    2009
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
CSEDI: Integrated Study of Water (H2O) in the Mantle: Processes and Signature
CSEDI:地幔中水 (H2O) 的综合研究:过程和特征
  • 批准号:
    0757903
  • 财政年份:
    2008
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant
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
  • 财政年份:
    2007
  • 资助金额:
    $ 60万
  • 项目类别:
    Continuing Grant

相似国自然基金

Research on Quantum Field Theory without a Lagrangian Description
  • 批准号:
    24ZR1403900
  • 批准年份:
    2024
  • 资助金额:
    0.0 万元
  • 项目类别:
    省市级项目
Cell Research
  • 批准号:
    31224802
  • 批准年份:
    2012
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Cell Research
  • 批准号:
    31024804
  • 批准年份:
    2010
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Cell Research (细胞研究)
  • 批准号:
    30824808
  • 批准年份:
    2008
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Research on the Rapid Growth Mechanism of KDP Crystal
  • 批准号:
    10774081
  • 批准年份:
    2007
  • 资助金额:
    45.0 万元
  • 项目类别:
    面上项目

相似海外基金

Collaborative Research: Energy Conversion Beyond the First Law of Thermodynamics in Non-Equilibrium Plasmas
合作研究:非平衡等离子体中超越热力学第一定律的能量转换
  • 批准号:
    2308669
  • 财政年份:
    2023
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Collaborative Research: Energy Conversion Beyond the First Law of Thermodynamics in Non-Equilibrium Plasmas
合作研究:非平衡等离子体中超越热力学第一定律的能量转换
  • 批准号:
    2308670
  • 财政年份:
    2023
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Collaborative Research: Coupled Explicit Thermodynamics of Plasticity - An Innovative Model for Twinning Crystals
合作研究:耦合显式塑性热力学——孪生晶体的创新模型
  • 批准号:
    2051390
  • 财政年份:
    2021
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Collaborative Research: Coupled Explicit Thermodynamics of Plasticity - An Innovative Model for Twinning Crystals
合作研究:耦合显式塑性热力学——孪生晶体的创新模型
  • 批准号:
    2051355
  • 财政年份:
    2021
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Collaborative Research: Experimental and Computational Study of Structure and Thermodynamics of Rare Earth Oxides above 2000 C
合作研究:2000℃以上稀土氧化物结构与热力学的实验与计算研究
  • 批准号:
    2015852
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains
框架:协作研究:可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera:扩展到不同的科学领域
  • 批准号:
    1931389
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains
框架:协作研究:可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera:扩展到不同的科学领域
  • 批准号:
    1931397
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains
框架:协作研究:可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera:扩展到不同的科学领域
  • 批准号:
    1931592
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains
框架:协作研究:可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera:扩展到不同的科学领域
  • 批准号:
    1931539
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains
框架:协作研究:可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera:扩展到不同的科学领域
  • 批准号:
    1931391
  • 财政年份:
    2020
  • 资助金额:
    $ 60万
  • 项目类别:
    Standard Grant
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了