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Novel Materials Simulation Technique...

Zhuang, Jingyi,

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Novel Materials Simulation Techniques to Investigate Earth's Interior /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Novel Materials Simulation Techniques to Investigate Earth's Interior // Jingyi Zhuang.
Author:	Zhuang, Jingyi,
Description:	1 electronic resource (233 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-07, Section: B.
Contained By:	Dissertations Abstracts International86-07B.
Subject:	Geophysics. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31769094
ISBN:	9798302162946

Novel Materials Simulation Techniques to Investigate Earth's Interior /
Zhuang, Jingyi,

Novel Materials Simulation Techniques to Investigate Earth's Interior /Jingyi Zhuang. - 1 electronic resource (233 pages)

Source: Dissertations Abstracts International, Volume: 86-07, Section: B.

Understanding the dynamics and structure of Earth's interior requires investigating the thermodynamic and elastic properties of minerals under extreme pressure and temperature. Experimental methods face significant challenges in reproducing these conditions, requiring alternative methods to study deep Earth materials. Computational simulations, particularly ab initio methods, offer a powerful way to explore mineral behavior under such conditions but often face limitations due to complex physical effects. To address these challenges, we develop advanced methodologies and novel simulation techniques to study the minerals in the lower mantle and Earth's deepest regions. We use ab initio computations for ε-Fe under exoplanetary conditions, accounting for electronic thermal excitation effects within the phonon gas model framework. We extend this framework into an open-source Python code for calculating free energy in complicated systems. We investigate pressure-induced changes on the electronic structure of iron in ferropericlase, a spin state change, on the seismological properties of the lower mantle. We further explore ferrous iron partitioning combined with spin crossover and non-ideal solid solution models, to understand major mineral phases in the lower mantle, and their impacts on lower mantle velocities and temperature-induced heterogeneities. We also analyze the impact of Fe and Al alloying on the bridgmanite-post-perovskite phase boundary. Together, these investigations enhance our understanding of the thermal and chemical structure of Earth's deep interior.

English

ISBN: 9798302162946Subjects--Topical Terms:

535228
Geophysics.
Subjects--Index Terms:

First principle calculations

Novel Materials Simulation Techniques to Investigate Earth's Interior /
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245 1 0 $a Novel Materials Simulation Techniques to Investigate Earth's Interior / $c Jingyi Zhuang.
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300 $a 1 electronic resource (233 pages)
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337 $a computer $b c $2 rdamedia
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500 $a Source: Dissertations Abstracts International, Volume: 86-07, Section: B.
500 $a Advisors: Wentzcovitch, Renata Committee members: Ekstrom, Goran; Austermann, Jacqueline; Dreyer, Cyrus; Ren, Kui.
502 $b Ph.D. $c Columbia University $d 2025.
520 $a Understanding the dynamics and structure of Earth's interior requires investigating the thermodynamic and elastic properties of minerals under extreme pressure and temperature. Experimental methods face significant challenges in reproducing these conditions, requiring alternative methods to study deep Earth materials. Computational simulations, particularly ab initio methods, offer a powerful way to explore mineral behavior under such conditions but often face limitations due to complex physical effects. To address these challenges, we develop advanced methodologies and novel simulation techniques to study the minerals in the lower mantle and Earth's deepest regions. We use ab initio computations for ε-Fe under exoplanetary conditions, accounting for electronic thermal excitation effects within the phonon gas model framework. We extend this framework into an open-source Python code for calculating free energy in complicated systems. We investigate pressure-induced changes on the electronic structure of iron in ferropericlase, a spin state change, on the seismological properties of the lower mantle. We further explore ferrous iron partitioning combined with spin crossover and non-ideal solid solution models, to understand major mineral phases in the lower mantle, and their impacts on lower mantle velocities and temperature-induced heterogeneities. We also analyze the impact of Fe and Al alloying on the bridgmanite-post-perovskite phase boundary. Together, these investigations enhance our understanding of the thermal and chemical structure of Earth's deep interior.
546 $a English
590 $a School code: 0054
650 4 $a Geophysics. $3 535228
650 4 $a Computational physics. $3 3343998
650 4 $a Materials science. $3 543314
650 4 $a Thermodynamics. $3 517304
653 $a First principle calculations
653 $a Lower mantle
653 $a Mineral physics
653 $a Seismic velocities
653 $a Spin crossover
690 $a 0373
690 $a 0216
690 $a 0794
690 $a 0467
690 $a 0348
710 2 $a Columbia University. $b Earth and Environmental Sciences. $e degree granting institution. $3 3770529
720 1 $a Wentzcovitch, Renata $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-07B.
790 $a 0054
791 $a Ph.D.
792 $a 2025
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31769094