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Investigation of Defect-Assisted Mat...

Riet, Adriaan Anthony.

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Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations./
Author:	Riet, Adriaan Anthony.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	123 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-05, Section: B.
Contained By:	Dissertations Abstracts International82-05B.
Subject:	Molecular chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28216194
ISBN:	9798678186683

Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations.
Riet, Adriaan Anthony.

Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 123 p.

Source: Dissertations Abstracts International, Volume: 82-05, Section: B.

Thesis (Ph.D.)--Case Western Reserve University, 2020.

This item must not be sold to any third party vendors.

Solute-vacancy interactions and grain boundary structure and dynamics in an MgO crystal are investigated through molecular dynamics simulations. For the first time using molecular dynamics simulations, the binding entropy and enthalpy are determined directly for a solute-vacancy system in a single crystal of magnesium oxide, with a binding entropy of 13 ± 5 (95% CI) J/mol K. The binding energy is also shown as a function of pressure. The method of (Sastry, Debenedetti, Stillinger, et al.) to quantify structure in glasses is applied to simulations of MgO grain boundary structures to identify equilibrium grain boundary structure and grain composition. The dynamical exchange of atoms within the grain boundary is demonstrated. The grain boundary diffusion coefficient is obtained as a function of temperature and pressure, and implications for grain boundary diffusion and transport through the inner earth are presented, with the result that the characteristic grain boundary diffusion length is constrained to be less than about 100 m for magnesium and oxygen at the core-mantle boundary. Finally, the transition between effective volume diffusion and effective grain boundary diffusion is obtained as a function of temperature and pressure.

ISBN: 9798678186683Subjects--Topical Terms:

1071612
Molecular chemistry.
Subjects--Index Terms:

Molecular simulation

Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations.
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245 1 0 $a Investigation of Defect-Assisted Material Transport in Magnesium Oxide by Molecular Simulations.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2020
300 $a 123 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-05, Section: B.
500 $a Advisor: Lac, Daniel J.
502 $a Thesis (Ph.D.)--Case Western Reserve University, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a Solute-vacancy interactions and grain boundary structure and dynamics in an MgO crystal are investigated through molecular dynamics simulations. For the first time using molecular dynamics simulations, the binding entropy and enthalpy are determined directly for a solute-vacancy system in a single crystal of magnesium oxide, with a binding entropy of 13 ± 5 (95% CI) J/mol K. The binding energy is also shown as a function of pressure. The method of (Sastry, Debenedetti, Stillinger, et al.) to quantify structure in glasses is applied to simulations of MgO grain boundary structures to identify equilibrium grain boundary structure and grain composition. The dynamical exchange of atoms within the grain boundary is demonstrated. The grain boundary diffusion coefficient is obtained as a function of temperature and pressure, and implications for grain boundary diffusion and transport through the inner earth are presented, with the result that the characteristic grain boundary diffusion length is constrained to be less than about 100 m for magnesium and oxygen at the core-mantle boundary. Finally, the transition between effective volume diffusion and effective grain boundary diffusion is obtained as a function of temperature and pressure.
590 $a School code: 0042.
650 4 $a Molecular chemistry. $3 1071612
650 4 $a Geophysics. $3 535228
650 4 $a Geology. $3 516570
650 4 $a Molecular physics. $3 3174737
650 4 $a Chemical engineering. $3 560457
653 $a Molecular simulation
653 $a Magnesium oxide
653 $a Periclase
653 $a MD
653 $a Grain boundary
653 $a Diffusion
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