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A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE

Monir, Md M
http://orcid.org/0000-0003-0847-0384
http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165

Abstract Details

2015, Master of Science, Miami University, Computational Science and Engineering.
Fluorite is a common mineral in the earth. Rare Earth Elements (REEs) readily incorporate into fluorite during its growth and are found to be sectorally zoned (i.e., having substitutional concentration differences among the nonequivalent sectors). The underlying causes of sectoral zoning (SZ) of REEs in fluorite are not clear. Also, the mechanisms which differentiate REEs in terms of binding at kinks (i.e., intermediate twists in crystal growth steps) at a crystal surface are still unknown. To study SZ, it is important to explore the dynamics of crystal growth during the adsorption of REEs. In this work, studies have been done to find the internal reasons behind the SZ by simulations and computations at both the atomic and sub-atomic levels using electronic structure methods. Atom Clusters have been modeled which represent the fluorite surface including various REEs at kink sites and nonequivalent faces. Simulation results of electronic structure methods provides detailed explanations to understand the sectoral zoning by exploring the surface structure, energetics and internal morphology for REE adsorption at the kink site of fluorite. Results indicate that adsorption energy differences among faces and differing bond orders among REEs are likely to be principle causes of SZ at the adsorption stage.
James Moller, Dr. (Advisor)
John Rakovan, Dr. (Committee Member)
Fazeel Khan, Dr. (Committee Member)
83 p.
Chemistry; Computer Science; Mechanical Engineering
Sectoral Zoning; Rare Earth Elements, Electronic Structure Methods, RHF, DFT, Computational Investigation, Simulation, Gaussian, Fluorite, Adsorption Energy, Adatom, Crystal Growth, Crystal Surface, Quantum Mechanics

Recommended Citations

Citations

  • Monir, M. M. (2015). A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE [Master's thesis, Miami University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165

    APA Style (7th edition)

  • Monir, Md. A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE. 2015. Miami University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165.

    MLA Style (8th edition)

  • Monir, Md. "A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE." Master's thesis, Miami University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165

    Chicago Manual of Style (17th edition)

miami1438881165
569
© 2015, all rights reserved.
This open access ETD is published by Miami University and OhioLINK.