Thesis
Morphology and surface structures of strontium carbonate using first-principles density functional theory
Washington State University
Master of Science (MS), Washington State University
2017
Handle:
https://hdl.handle.net/2376/101027
Abstract
Metal carbonates are very abundant substance found in rocks with great potential application in storage of carbon dioxide and the exploration of oil. The polymorphism of metal carbonates is widely reported, however, the nature of the transformation and the stability within these materials are still not well-understood. The surface energy was reported to be a significant parameter to determine the stability of morphologies. Studying the surfaces has valuable potential to control and select polymorphs of materials. The First-principles density functional theory (DFT) is employed to analyze the pure surfaces for strontium carbonate. Bulks and supercell models are built for its three polymorphs: orthorhombic, monoclinic and trigonal structures. Abundant cuts of surfaces were considered and their stability is discussed. Wulff constructions are plotted out to show the equilibrium shape of each polymorph. The adsorption of sodium atoms was simulated to study the influence on surface energy. Computing results agree with reported data in SrCO3 and CaCO3.
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Details
- Title
- Morphology and surface structures of strontium carbonate using first-principles density functional theory
- Creators
- Xiaofan Ruan
- Contributors
- Scott P. Beckman (Degree Supervisor)
- Awarding Institution
- Washington State University
- Academic Unit
- Mechanical and Materials Engineering, School of
- Theses and Dissertations
- Master of Science (MS), Washington State University
- Publisher
- Washington State University; [Pullman, Washington] :
- Identifiers
- 99900525179401842
- Language
- English
- Resource Type
- Thesis