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：
Renata Wentzcovitch
金额：
$ 60万
依托单位：
Columbia University
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

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1918126&HistoricalAwards=false
关键词：
Collaborative Research Thermodynamics thermoelasticity iron

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.

地球的深陆地和其他太阳陆地行星由含铁矿物组成。绕过其他恒星（包括大型超级巨大的巨大的恒星）的地球型行星也必须包含含铁相的相。这些阶段受到深度行星内部盛行的极端压力和温度。研究其热力学和热弹性特性是了解导致行星形成和进化的过程的基本步骤。在研究行星内部结构和动态时，这也很重要。在这里，研究人员探索了在极端条件下地幔铁相的结构和特性。他们在原子量表上进行系统计算，称为Ab t。他们使用创新方法来量化铁的电子状态，铁的电子状态极大地影响了材料特性。该团队还对行星动态进行数值模拟，以限制地幔演化和当今的结构。该项目的结果对理解地球地幔动力学有很大的影响，尤其是其热对流，从而限制了板块构造和相关的危害。与社区共享的新仿真方法可以应用于其他材料。这个多学科的项目 - 在材料科学，矿物质物理和地球动力学的十字架上，为博士后伙伴和研究生提供了支持。它还为本科生和公众提供教育宣传。在这里，该团队通过将非常相关的电子和地球形成阶段的物理学专家汇集在一起，解决了高压矿物质物理学中的基本问题。含铁氧化物和硅酸盐包含密切相关的电子，这对于从头开始计算具有挑战性。在TPA范围内的压力（数百万个ATM）和10,000 K范围内的温度（数以万计的华氏度）中，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效果，例如旋转过渡。他们使用最先进的方法，例如自洽密度功能理论以及Hubbard U（DFT+USC）和适应性通用算法（AGA）。新代码将作为独立软件或随后的量子浓缩咖啡软件发行。这个流行的用于从头算材料模拟的开源软件在跨学科中拥有广泛的用户社区。在这项研究过程中产生的结果可通过公共数据库和交互式网站获得。该团队还促进了教育宣传，对本科生和公众，以及与荷兰和加拿大的国际合作。该奖项反映了NSF的法定任务，并认为使用基金会的知识分子和更广泛的影响评估标准，认为值得通过评估来获得支持。

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：
Physical Review B
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：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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

DOI：
10.1016/j.pepi.2020.106552
发表时间：
2020-11-01
期刊：
PHYSICS OF THE EARTH AND PLANETARY INTERIORS
影响因子：
2.3
作者：
Houser, C.;Hernlund, J. W.;Wentzcovitch, R. M.
通讯作者：
Wentzcovitch, R. M.

Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition

DOI：
10.1103/physrevb.103.144103
发表时间：
2021-01
期刊：
Physical Review B
影响因子：
3.7
作者：
Zhen Zhang;R. Wentzcovitch
通讯作者：
Zhen Zhang;R. Wentzcovitch

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：
Tectonophysics
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