Ab initio study the effects of Si and Mg dopants on point defects and Y   diffusion in YAG

doi:10.1016/j.commatsci.2012.11.045

CORC > 北京大学 > 工学院

	Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG
	Jiang, Shengli ; Lu, Tiecheng ; Chen, Jun
刊名	computational materials science
	2013
关键词	Y3Al5O12 Si and Mg doping Point defects Y diffusion ND-YAG TRANSPARENT CERAMICS OPTICAL-PROPERTIES PERFORMANCE Y3AL5O12 SILICA GROWTH LASERS
DOI	10.1016/j.commatsci.2012.11.045
英文摘要	The effects of Si and Mg dopants on point defects and Y diffusion in YAG are studied by the ab inito DFT calculations. Introduction of Si in YAG could largely decrease the formation energies of cation vacancies. It will improve the concentration of cation vacancies and enhance the lattice diffusion. Mg dopant has the effect of reducing O vacancy formation energies. In the codoping condition, the Si and Mg ions shows agglomeration in YAG. It indicates that using both MgO and SiO2 as the sintering aids would form MgO-SiO2 liquid phase, which could enhance the densification rate. The calculated electronic structures show that the Si or Mg dopant does not introduce defect state in the band gap of YAG. The Si shows a strong covalent property and Mg shows a strong ionic property in YAG. The charged states almost have no effect on local structure, electronic structure and effective charge of the dopants. We also studied the effect of Si and Mg dopants on Y diffusion via vacancy mechanism on the Y, Al(tet) and Al(oct) sublattices. The results show that Si and Mg dopants only slightly decrease the barrier energies of Y diffusion, indicating Si and Mg dopants enhance Y diffusion mainly through promoting the formation of cation vacancy or liquid phase. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000314933900035&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Materials Science, Multidisciplinary; SCI(E); EI; 14; ARTICLE; 261-266; 69
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/225505]
专题	工学院
推荐引用方式 GB/T 7714	Jiang, Shengli,Lu, Tiecheng,Chen, Jun. Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG[J]. computational materials science,2013.
APA	Jiang, Shengli,Lu, Tiecheng,&Chen, Jun.(2013).Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG.computational materials science.
MLA	Jiang, Shengli,et al."Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG".computational materials science (2013).