자료유형  

 학위논문

Control Number  

0017161640

International Standard Book Number  

9798382613543

Dewey Decimal Classification Number  

530

Main Entry-Personal Name  

Zhang, Qi.

Publication, Distribution, etc. (Imprint  

[S.l.] : Columbia University., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

146 p.

General Note  

Source: Dissertations Abstracts International, Volume: 85-11, Section: B.

General Note  

Advisor: Wentzcovitch, Renata M.

Dissertation Note  

Thesis (Ph.D.)--Columbia University, 2024.

Summary, Etc.  

요약Investigating the solid-state properties of the Earth's core and mantle presents a formidable challenge due to the extreme conditions that prevail in these areas. Although we can achieve high pressures using a variety of static and dynamic compression techniques, it is still unfeasible to comprehensively sample the entire pressure-temperature (\uD835\uDC43-\uD835\uDC47) domain for materials. Therefore, computational methodologies have evolved as a crucial instrument for examining material properties under increased pressures and temperatures. These techniques have demonstrated their efficacy in navigating the phase space, thereby contributing significantly to the understanding of the intrinsic behavior of materials within the Earth's interior.In this work, we present express , a comprehensive suite of simulation tools designed for conducting ab initio calculations within the realm of the physical sciences. These tools are specifically engineered to streamline the associated data processing tasks, and they leverage the capabilities of the Julia programming language. At the core of this toolset lies a versatile, high-throughput, and user-friendly workflow framework. This framework is capable of automating a wide range of ab initio calculations. By addressing the limitations encountered with existing libraries, express simplifies intricate workflows, offers a software-agnostic interface, and ensures modularity-all of which are pivotal features within this domain. In addition to the workflow, we have developed a diverse set of software packages tailored to tackle the challenges inherent in data manipulation for ab initio calculations. These packages encompass a wide spectrum of functionalities, including crystal symmetry search, conversion of units and reference frames, data visualization, parsing and generation of files, estimation of computing resources, and database storage, among other capabilities.We proceed to showcase the effectiveness of express across a diverse spectrum of mineral materials. For each substance, we conducted calculations of their thermodynamic properties using the quasi-harmonic approximation (QHA). This method was executed with the assistance of a Python package called q h a , which we developed specifically for multi-configuration quasi-harmonic approximation computations [5]. In pursuit of our objective, we employ three distinct sets of exchange-correlation functionals: the local-density approximation (LDA), the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the PBE functional revised for solids (PBEsol). Subsequently, we compared these results with other calculations and experimental data, thereby elucidating the varying suitability of these functionals. Notably, the LDA functional, when integrated with thermal effects, exhibited exceptional overall performance. This observation implies that numerous studies that favored GGA functionals but solely relied on static DFT outcomes may have inadvertently incorporated erroneous material characteristics into their research.

Subject Added Entry-Topical Term  

Physics.

Subject Added Entry-Topical Term  

Computational physics.

Subject Added Entry-Topical Term  

Materials science.

Subject Added Entry-Topical Term  

Thermodynamics.

Index Term-Uncontrolled  

Ab initio calculations

Index Term-Uncontrolled  

High performance computing

Index Term-Uncontrolled  

High pressure

Index Term-Uncontrolled  

High temperature

Index Term-Uncontrolled  

Mineral physics

Index Term-Uncontrolled  

Workflow framework

Added Entry-Corporate Name  

Columbia University Materials Science and Engineering

Host Item Entry  

Dissertations Abstracts International. 85-11B.

Electronic Location and Access  

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Control Number  

joongbu:657129