First-principles study of ZnO/Mg heterogeneous nucleation interfaces

标题

First-principles study of ZnO/Mg heterogeneous nucleation interfaces

作者

作者:Yang, SQ (Yang, Shu-Qing)^[1 ]; Du, J (Du, Jun)^[1 ]; Zhao, YJ (Zhao, Yu-Jun)^[2,3 ]

期刊信息

摘要

The interfacial properties of ZnO(0001)/Mg(0001) and ZnO(0001)/Mg(0001) interfaces were investigated by theoretical calculations. It shows that the ZnO(0001)/Mg(0001) interface, with Mg atoms on the top of first layer O atoms of ZnO surface slab (OT site), has the lowest interface energy, and even lower than the interfacial energy of alpha-Mg/Mg melt (0.1 J m(-2)). Considering interfacial energy and interfacial electronic properties, the calculated results and corresponding analysis support the heterogeneous nucleation potency of ZnO particles for alpha-Mg grains of magnesium alloys.

关键词

作者关键词:grain refining; magnesium alloy; polar surface; interfacial properties; first-principles calculation

作者信息

作者信息

通讯作者地址:Du, J (通讯作者)

South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. 增强组织信息的名称 South China University of Technology

地址:

	[ 1 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China 增强组织信息的名称 South China University of Technology
	[ 2 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China 增强组织信息的名称 South China University of Technology
	[ 3 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China 增强组织信息的名称 South China University of Technology

电子邮件地址:tandujun@sina.com

出版商

IOP PUBLISHING LTD, TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND

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