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Molecular dynamic simulations of La2...

Jiang, Yun.

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Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4./
作者:	Jiang, Yun.
面頁冊數:	145 p.
附註:	Source: Dissertation Abstracts International, Volume: 75-07(E), Section: B.
Contained By:	Dissertation Abstracts International75-07B(E).
標題:	Materials science. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3617229
ISBN:	9781303843747

Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4.
Jiang, Yun.

Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4. - 145 p.

Source: Dissertation Abstracts International, Volume: 75-07(E), Section: B.

Thesis (Ph.D.)--Rutgers The State University of New Jersey - New Brunswick, 2014.

This item is not available from ProQuest Dissertations & Theses.

Thin, amorphous intergranular films (IGFs) ubiquitously exist at grain boundaries of polycrystalline ceramics. They play an important role in determining the macroscopic properties of high temperature structural ceramics. Silicon nitride ceramics (Si3N4) are high temperature structural ceramics due to their outstanding physical and mechanical properties at elevated temperature. The formation of the anisotropic grains of silicon nitride is very sensitive to the dopant cations used as sintering additives. HAADF-STEM images have shown that rare earth (RE) ions take very ordered locations, dependant upon the RE species, along the IGF/Prism interface in Si3N 4 ceramics. However, such segregation does not explain the differences in morphology resulting from incorporation of the different RE additives. Atomistic details not readily available in experiments need to be collected.

ISBN: 9781303843747Subjects--Topical Terms:

543314
Materials science.

Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4.
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245 1 0 $a Molecular dynamic simulations of La2O3 and Lu2O3 doped silicate intergranular films in beta-Si 3N4.
300 $a 145 p.
500 $a Source: Dissertation Abstracts International, Volume: 75-07(E), Section: B.
500 $a Adviser: Stephen H. Garofalini.
502 $a Thesis (Ph.D.)--Rutgers The State University of New Jersey - New Brunswick, 2014.
506 $a This item is not available from ProQuest Dissertations & Theses.
520 $a Thin, amorphous intergranular films (IGFs) ubiquitously exist at grain boundaries of polycrystalline ceramics. They play an important role in determining the macroscopic properties of high temperature structural ceramics. Silicon nitride ceramics (Si3N4) are high temperature structural ceramics due to their outstanding physical and mechanical properties at elevated temperature. The formation of the anisotropic grains of silicon nitride is very sensitive to the dopant cations used as sintering additives. HAADF-STEM images have shown that rare earth (RE) ions take very ordered locations, dependant upon the RE species, along the IGF/Prism interface in Si3N 4 ceramics. However, such segregation does not explain the differences in morphology resulting from incorporation of the different RE additives. Atomistic details not readily available in experiments need to be collected.
520 $a Molecular dynamics computer simulations are used to evaluate the structure, energy and fracture behavior of silicon oxynitride intergranular films (IGFs) containing rare-earth ions (La or Lu) between silicon nitride crystals as a function of IGF thickness, composition, and crystal orientations (prism, basal, and high index). La adsorption on the prism surface is observed at locations consistent with HAADF-STEM results. La segregation corresponding to N content is discussed. A variation in the local composition would cause some IGFs to show segregation of all La to the interface, leaving little La within the glassy IGF, while other IGFs may show more La remaining in the glassy IGF. Such differences affect strength. Lu does not adsorb onto a fully nitride prism surface. The presence of O at certain surface lattice sites plays a major role in the adsorption of Lu ions onto those sites consistent with HAADF-STEM results but has little effect on La siteing. Energies of the La or Lu ions as a function of location are calculated to provide an explanation for the segregation behavior as well as consideration of their role in the glassy state of the IGF. Growth along the crystal surface is studied, providing an atomistic mechanism for the experimentally observed anisotropic grain growth of silicon nitride influenced by the different additives. Fracture strengths via stress-strain curves are calculated.
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